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-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide

C115H128F6N32O12S3 — CID 157220212

IUPAC1-[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-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILES[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(C#N)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(SC(F)(F)F)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(C#N)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(SC(F)(F)F)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/2C23H25F3N6O2S.2C23H25N7O2.C23H28N6O4S/c1-28-14-22(32-13-18(19(27)33)20(30-32)29-21(34)16-4-5-16)8-10-31(11-9-22)12-15-2-6-17(7-3-15)35-23(24,25)26;1-28-14-22(32-13-18(19(27)33)20(30-32)29-21(34)16-5-6-16)7-9-31(10-8-22)12-15-3-2-4-17(11-15)35-23(24,25)26;1-26-15-23(8-10-29(11-9-23)13-17-4-2-16(12-24)3-5-17)30-14-19(20(25)31)21(28-30)27-22(32)18-6-7-18;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;1-25-15-23(29-14-18(20(24)30)21(27-29)26-22(31)16-7-8-16)9-11-28(12-10-23)13-17-5-3-4-6-19(17)34(2,32)33/h2-3,6-7,13,16H,4-5,8-12,14H2,(H2,27,33)(H,29,30,34);2-4,11,13,16H,5-10,12,14H2,(H2,27,33)(H,29,30,34);2-5,14,18H,6-11,13,15H2,(H2,25,31)(H,27,28,32);2-4,11,14,18H,5-10,13,15H2,(H2,25,31)(H,27,28,32);3-6,14,16H,7-13,15H2,2H3,(H2,24,30)(H,26,27,31)
InChIKeyASWWRGHRQAAWNL-UHFFFAOYSA-N
MW2360.69 g/mol
LogP13.58
Rot. Bonds38

About 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-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide

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-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 157220212) has the molecular formula C115H128F6N32O12S3 and a molecular weight of 2360.69 g/mol. Its IUPAC name is 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-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[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-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID157220212
Molecular FormulaC115H128F6N32O12S3
Molecular Weight2360.69 g/mol
Exact Mass2358.95
IUPAC Name1-[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-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILES[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(C#N)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(SC(F)(F)F)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(C#N)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(SC(F)(F)F)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/2C23H25F3N6O2S.2C23H25N7O2.C23H28N6O4S/c1-28-14-22(32-13-18(19(27)33)20(30-32)29-21(34)16-4-5-16)8-10-31(11-9-22)12-15-2-6-17(7-3-15)35-23(24,25)26;1-28-14-22(32-13-18(19(27)33)20(30-32)29-21(34)16-5-6-16)7-9-31(10-8-22)12-15-3-2-4-17(11-15)35-23(24,25)26;1-26-15-23(8-10-29(11-9-23)13-17-4-2-16(12-24)3-5-17)30-14-19(20(25)31)21(28-30)27-22(32)18-6-7-18;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;1-25-15-23(29-14-18(20(24)30)21(27-29)26-22(31)16-7-8-16)9-11-28(12-10-23)13-17-5-3-4-6-19(17)34(2,32)33/h2-3,6-7,13,16H,4-5,8-12,14H2,(H2,27,33)(H,29,30,34);2-4,11,13,16H,5-10,12,14H2,(H2,27,33)(H,29,30,34);2-5,14,18H,6-11,13,15H2,(H2,25,31)(H,27,28,32);2-4,11,14,18H,5-10,13,15H2,(H2,25,31)(H,27,28,32);3-6,14,16H,7-13,15H2,2H3,(H2,24,30)(H,26,27,31)
InChIKeyASWWRGHRQAAWNL-UHFFFAOYSA-N
XLogP13.58
TPSA569.77 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds38
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002360.69
LogP ≤ 513.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 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-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide with MolForge

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Related Compounds

3-(Cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 157975724
CID 159132890
CID 159132890
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
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-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 160575655
3-(Cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 161815918
1-[(3R,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3S,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3R,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3S,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methane
CID 159049659
1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 159678814

Frequently Asked Questions

What is the IUPAC name of 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-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 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-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide (CID 157220212) is 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-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 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-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 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-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide is [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(C#N)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(SC(F)(F)F)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(C#N)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(SC(F)(F)F)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccccc2S(C)(=O)=O)CC1.
What is the InChIKey of 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-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is ASWWRGHRQAAWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25F3N6O2S.2C23H25N7O2.C23H28N6O4S/c1-28-14-22(32-13-18(19(27)33)20(30-32)29-21(34)16-4-5-16)8-10-31(11-9-22)12-15-2-6-17(7-3-15)35-23(24,25)26;1-28-14-22(32-13-18(19(27)33)20(30-32)29-21(34)16-5-6-16)7-9-31(10-8-22)12-15-3-2-4-17(11-15)35-23(24,25)26;1-26-15-23(8-10-29(11-9-23)13-17-4-2-16(12-24)3-5-17)30-14-19(20(25)31)21(28-30)27-22(32)18-6-7-18;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;1-25-15-23(29-14-18(20(24)30)21(27-29)26-22(31)16-7-8-16)9-11-28(12-10-23)13-17-5-3-4-6-19(17)34(2,32)33/h2-3,6-7,13,16H,4-5,8-12,14H2,(H2,27,33)(H,29,30,34);2-4,11,13,16H,5-10,12,14H2,(H2,27,33)(H,29,30,34);2-5,14,18H,6-11,13,15H2,(H2,25,31)(H,27,28,32);2-4,11,14,18H,5-10,13,15H2,(H2,25,31)(H,27,28,32);3-6,14,16H,7-13,15H2,2H3,(H2,24,30)(H,26,27,31).
What are the key properties of 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-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide?
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-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 2360.69 g/mol, XLogP of 13.58, 38 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 157220212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).