1-[1-[[3-(aminomethyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazole-4-carboxamide

C102H130F7N33O11 — CID 160690416

IUPAC1-[1-[[3-(aminomethyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILES[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(CCC(F)(F)F)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(CN)c2)CC1
InChIInChI=1S/C27H30F4N8O3.C23H29N7O2.C18H23F3N6O2.2C17H24N6O2/c1-33-15-26(39-14-19(22(32)40)23(36-39)35-24(41)16-2-3-16)7-12-37(13-8-26)17-5-10-38(11-6-17)25(42)18-4-9-34-21(20(18)28)27(29,30)31;1-26-15-23(7-9-29(10-8-23)13-17-4-2-3-16(11-17)12-24)30-14-19(20(25)31)21(28-30)27-22(32)18-5-6-18;1-23-11-17(4-7-26(8-5-17)9-6-18(19,20)21)27-10-13(14(22)28)15(25-27)24-16(29)12-2-3-12;2*1-19-10-17(7-5-12(20-2)6-8-17)23-9-13(14(18)24)15(22-23)21-16(25)11-3-4-11/h4,9,14,16-17H,2-3,5-8,10-13,15H2,(H2,32,40)(H,35,36,41);2-4,11,14,18H,5-10,12-13,15,24H2,(H2,25,31)(H,27,28,32);10,12H,2-9,11H2,(H2,22,28)(H,24,25,29);2*9,11-12,20H,3-8,10H2,2H3,(H2,18,24)(H,21,22,25)
InChIKeyRPIHAUQAZFYJMH-UHFFFAOYSA-N
MW2127.37 g/mol
LogP8.81
Rot. Bonds34

About 1-[1-[[3-(aminomethyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazole-4-carboxamide

1-[1-[[3-(aminomethyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 160690416) has the molecular formula C102H130F7N33O11 and a molecular weight of 2127.37 g/mol. Its IUPAC name is 1-[1-[[3-(aminomethyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-[[3-(aminomethyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID160690416
Molecular FormulaC102H130F7N33O11
Molecular Weight2127.37 g/mol
Exact Mass2126.05
IUPAC Name1-[1-[[3-(aminomethyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILES[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(CCC(F)(F)F)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(CN)c2)CC1
InChIInChI=1S/C27H30F4N8O3.C23H29N7O2.C18H23F3N6O2.2C17H24N6O2/c1-33-15-26(39-14-19(22(32)40)23(36-39)35-24(41)16-2-3-16)7-12-37(13-8-26)17-5-10-38(11-6-17)25(42)18-4-9-34-21(20(18)28)27(29,30)31;1-26-15-23(7-9-29(10-8-23)13-17-4-2-3-16(11-17)12-24)30-14-19(20(25)31)21(28-30)27-22(32)18-5-6-18;1-23-11-17(4-7-26(8-5-17)9-6-18(19,20)21)27-10-13(14(22)28)15(25-27)24-16(29)12-2-3-12;2*1-19-10-17(7-5-12(20-2)6-8-17)23-9-13(14(18)24)15(22-23)21-16(25)11-3-4-11/h4,9,14,16-17H,2-3,5-8,10-13,15H2,(H2,32,40)(H,35,36,41);2-4,11,14,18H,5-10,12-13,15,24H2,(H2,25,31)(H,27,28,32);10,12H,2-9,11H2,(H2,22,28)(H,24,25,29);2*9,11-12,20H,3-8,10H2,2H3,(H2,18,24)(H,21,22,25)
InChIKeyRPIHAUQAZFYJMH-UHFFFAOYSA-N
XLogP8.81
TPSA564.85 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds34
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002127.37
LogP ≤ 58.81
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[1-[[3-(aminomethyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazole-4-carboxamide with MolForge

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Related Compounds

N-benzyl-6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxamide;N-cyclohexyl-6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxamide;N-(3,3-diphenylpropyl)-6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxamide;N-hexyl-6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxamide;N-(2-phenylethyl)-4-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide;N-(3-phenylpropyl)-4-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 157141744
1-[1-(cyclopropylmethyl)-3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(cyclopropylmethyl)-3-[4-fluoro-3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 157450309
N-cyclohexyl-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(cyclopropylmethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(2-methyl-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(piperidin-4-ylmethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 157817601
(3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 157841938
1-[1-[[3-(aminomethyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(9H-fluoren-2-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 158283457
7-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3,7-dimethyl-1-(2-methylpropyl)-6-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 158604707
7-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-(4-fluoroanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 158724953
N-cyclopropyl-4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorobenzamide;1-cyclopropyl-2-[4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]ethanone;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2,6-difluoro-N-methylbenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-ethyl-2-fluorobenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N,N-dimethylbenzamide;bis(4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide);4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-propan-2-ylbenzamide
CID 159081768
(3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 159330132
1-[1-[(3-Cyanophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(4-cyanophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 159340271
3-(Cyclopropanecarbonylamino)-1-[1-(3,3-difluorocyclobutanecarbonyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate
CID 159722925
3-Acetamido-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-[(2,2-difluorocyclopropanecarbonyl)amino]-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-(spiro[2.2]pentane-2-carbonylamino)pyrazole-4-carboxamide
CID 159963609

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-(aminomethyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-[1-[[3-(aminomethyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 160690416) is 1-[1-[[3-(aminomethyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-[[3-(aminomethyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-[[3-(aminomethyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazole-4-carboxamide is [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(CCC(F)(F)F)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(CN)c2)CC1.
What is the InChIKey of 1-[1-[[3-(aminomethyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is RPIHAUQAZFYJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N8O3.C23H29N7O2.C18H23F3N6O2.2C17H24N6O2/c1-33-15-26(39-14-19(22(32)40)23(36-39)35-24(41)16-2-3-16)7-12-37(13-8-26)17-5-10-38(11-6-17)25(42)18-4-9-34-21(20(18)28)27(29,30)31;1-26-15-23(7-9-29(10-8-23)13-17-4-2-3-16(11-17)12-24)30-14-19(20(25)31)21(28-30)27-22(32)18-5-6-18;1-23-11-17(4-7-26(8-5-17)9-6-18(19,20)21)27-10-13(14(22)28)15(25-27)24-16(29)12-2-3-12;2*1-19-10-17(7-5-12(20-2)6-8-17)23-9-13(14(18)24)15(22-23)21-16(25)11-3-4-11/h4,9,14,16-17H,2-3,5-8,10-13,15H2,(H2,32,40)(H,35,36,41);2-4,11,14,18H,5-10,12-13,15,24H2,(H2,25,31)(H,27,28,32);10,12H,2-9,11H2,(H2,22,28)(H,24,25,29);2*9,11-12,20H,3-8,10H2,2H3,(H2,18,24)(H,21,22,25).
What are the key properties of 1-[1-[[3-(aminomethyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazole-4-carboxamide?
1-[1-[[3-(aminomethyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 2127.37 g/mol, XLogP of 8.81, 34 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-(aminomethyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 160690416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).