1-[1-(cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide

C88H115F3N24O9 — CID 160838483

About 1-[1-(cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide

1-[1-(cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide (PubChem CID 160838483) has the molecular formula C88H115F3N24O9 and a molecular weight of 1710.04 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[1-(cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide
• PubChem CID: 160838483
• Molecular Formula: C88H115F3N24O9
• Molecular Weight: 1710.04 g/mol
• Exact Mass: 1708.92
• IUPAC Name: 1-[1-(cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide
• SMILES: COC1(C(F)(F)F)CN(C2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)C1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N(C)CC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N(C)CC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc(-c3ccccc3)cc2)CC1
• InChI: InChI=1S/C29H32N6O2.C21H27F3N6O3.2C19H28N6O2/c1-31-19-29(35-18-25(26(30)36)27(34-35)33-28(37)23-11-12-23)15-13-24(14-16-29)32-17-20-7-9-22(10-8-20)21-5-3-2-4-6-21;1-33-20(21(22,23)24)11-29(12-20)14-4-6-19(7-5-14,8-9-25)30-10-15(16(26)31)17(28-30)27-18(32)13-2-3-13;2*1-4-24(3)14-7-9-19(10-8-14,12-21-2)25-11-15(16(20)26)17(23-25)22-18(27)13-5-6-13/h2-10,18,23-24,32H,11-17,19H2,(H2,30,36)(H,33,34,37);10,13-14H,2-8,11-12H2,1H3,(H2,26,31)(H,27,28,32);2*11,13-14H,4-10,12H2,1,3H3,(H2,20,26)(H,22,23,27)
• InChIKey: SHSCMFIHZJYKJV-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 427.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1710.04
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide?

The IUPAC name of 1-[1-(cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide (CID 160838483) is 1-[1-(cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[1-(cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-[1-(cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide is COC1(C(F)(F)F)CN(C2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)C1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N(C)CC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N(C)CC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NCc2ccc(-c3ccccc3)cc2)CC1.

What is the InChIKey of 1-[1-(cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide?

The InChIKey is SHSCMFIHZJYKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2.C21H27F3N6O3.2C19H28N6O2/c1-31-19-29(35-18-25(26(30)36)27(34-35)33-28(37)23-11-12-23)15-13-24(14-16-29)32-17-20-7-9-22(10-8-20)21-5-3-2-4-6-21;1-33-20(21(22,23)24)11-29(12-20)14-4-6-19(7-5-14,8-9-25)30-10-15(16(26)31)17(28-30)27-18(32)13-2-3-13;2*1-4-24(3)14-7-9-19(10-8-14,12-21-2)25-11-15(16(20)26)17(23-25)22-18(27)13-5-6-13/h2-10,18,23-24,32H,11-17,19H2,(H2,30,36)(H,33,34,37);10,13-14H,2-8,11-12H2,1H3,(H2,26,31)(H,27,28,32);2*11,13-14H,4-10,12H2,1,3H3,(H2,20,26)(H,22,23,27).

What are the key properties of 1-[1-(cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide?

1-[1-(cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 1710.04 g/mol, XLogP of 10.17, 30 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 160838483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).