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-(3-methoxyazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide)

C124H163F4N39O15 — CID 161251284

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-(3-methoxyazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide)
SMILES[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC(OC)C2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC(OC)C2)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)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(Cc2cccc(CN)c2)CC1
InChIInChI=1S/C27H30F4N8O3.C23H29N7O2.2C20H28N6O3.2C17H24N6O2/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;2*1-22-12-20(7-5-14(6-8-20)25-9-15(10-25)29-2)26-11-16(17(21)27)18(24-26)23-19(28)13-3-4-13;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);2*11,13-15H,3-10,12H2,2H3,(H2,21,27)(H,23,24,28);2*9,11-12,20H,3-8,10H2,2H3,(H2,18,24)(H,21,22,25)
InChIKeyVBHPFWANBDUBKX-UHFFFAOYSA-N
MW2515.92 g/mol
LogP9.25
Rot. Bonds41

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-(3-methoxyazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]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-(3-methoxyazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide) (PubChem CID 161251284) has the molecular formula C124H163F4N39O15 and a molecular weight of 2515.92 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-(3-methoxyazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]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-(3-methoxyazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide)
PubChem CID161251284
Molecular FormulaC124H163F4N39O15
Molecular Weight2515.92 g/mol
Exact Mass2514.31
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-(3-methoxyazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide)
SMILES[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC(OC)C2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC(OC)C2)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)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(Cc2cccc(CN)c2)CC1
InChIInChI=1S/C27H30F4N8O3.C23H29N7O2.2C20H28N6O3.2C17H24N6O2/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;2*1-22-12-20(7-5-14(6-8-20)25-9-15(10-25)29-2)26-11-16(17(21)27)18(24-26)23-19(28)13-3-4-13;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);2*11,13-15H,3-10,12H2,2H3,(H2,21,27)(H,23,24,28);2*9,11-12,20H,3-8,10H2,2H3,(H2,18,24)(H,21,22,25)
InChIKeyVBHPFWANBDUBKX-UHFFFAOYSA-N
XLogP9.25
TPSA680.92 Ų
H-Bond Donors15
H-Bond Acceptors35
Rotatable Bonds41
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002515.92
LogP ≤ 59.25
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1035

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-(3-methoxyazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide) with MolForge

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Related Compounds

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
3-(Cyclopropanecarbonylamino)-1-[1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-cyclopropylethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate
CID 160679064
Bis(3-(cyclopropanecarbonylamino)-1-[4-(3-fluoroazetidin-1-yl)-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-cyclopropylethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate
CID 161876591

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-(3-methoxyazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]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-(3-methoxyazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide) (CID 161251284) 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-(3-methoxyazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]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-(3-methoxyazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]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-(3-methoxyazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide) is [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC(OC)C2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC(OC)C2)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)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(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-(3-methoxyazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide)?
The InChIKey is VBHPFWANBDUBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N8O3.C23H29N7O2.2C20H28N6O3.2C17H24N6O2/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;2*1-22-12-20(7-5-14(6-8-20)25-9-15(10-25)29-2)26-11-16(17(21)27)18(24-26)23-19(28)13-3-4-13;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);2*11,13-15H,3-10,12H2,2H3,(H2,21,27)(H,23,24,28);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-(3-methoxyazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]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-(3-methoxyazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide) has a molecular weight of 2515.92 g/mol, XLogP of 9.25, 41 rotatable bonds, 15 hydrogen bond donors, and 35 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-(3-methoxyazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide) is sourced from PubChem (CID 161251284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).