1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate

C101H116F4N24O11 — CID 159484781

About 1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate

1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate (PubChem CID 159484781) has the molecular formula C101H116F4N24O11 and a molecular weight of 1918.19 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate.

Molecular Properties

• Compound Name: 1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate
• PubChem CID: 159484781
• Molecular Formula: C101H116F4N24O11
• Molecular Weight: 1918.19 g/mol
• Exact Mass: 1916.92
• IUPAC Name: 1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate
• SMILES: C#Cc1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)C(F)C2)cc1.C=C(C)c1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)C(F)C2)cc1.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCCC4)c(O)c3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCCC4)cc3)CC2F)cc1C(N)=O
• InChI: InChI=1S/C26H31FN6O4.C26H31FN6O3.C25H29FN6O2.C24H25FN6O2/c1-37-25(36)30-24-20(23(29)35)15-33(31-24)26(9-11-28)10-12-32(16-22(26)27)14-17-7-8-19(21(34)13-17)18-5-3-2-4-6-18;1-36-25(35)30-24-21(23(29)34)16-33(31-24)26(11-13-28)12-14-32(17-22(26)27)15-18-7-9-20(10-8-18)19-5-3-2-4-6-19;1-16(2)18-5-3-17(4-6-18)13-31-12-10-25(9-11-27,21(26)15-31)32-14-20(22(28)33)23(30-32)29-24(34)19-7-8-19;1-2-16-3-5-17(6-4-16)13-30-12-10-24(9-11-26,20(25)15-30)31-14-19(21(27)32)22(29-31)28-23(33)18-7-8-18/h5,7-8,13,15,22,34H,2-4,6,9-10,12,14,16H2,1H3,(H2,29,35)(H,30,31,36);5,7-10,16,22H,2-4,6,11-12,14-15,17H2,1H3,(H2,29,34)(H,30,31,35);3-6,14,19,21H,1,7-10,12-13,15H2,2H3,(H2,28,33)(H,29,30,34);1,3-6,14,18,20H,7-10,12-13,15H2,(H2,27,32)(H,28,29,33)
• InChIKey: LXLGOBONORSJHY-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 506.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1918.19
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate?

The IUPAC name of 1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate (CID 159484781) is 1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate.

What is the SMILES notation for 1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate?

The canonical SMILES for 1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate is C#Cc1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)C(F)C2)cc1.C=C(C)c1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)C(F)C2)cc1.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCCC4)c(O)c3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCCC4)cc3)CC2F)cc1C(N)=O.

What is the InChIKey of 1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate?

The InChIKey is LXLGOBONORSJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O4.C26H31FN6O3.C25H29FN6O2.C24H25FN6O2/c1-37-25(36)30-24-20(23(29)35)15-33(31-24)26(9-11-28)10-12-32(16-22(26)27)14-17-7-8-19(21(34)13-17)18-5-3-2-4-6-18;1-36-25(35)30-24-21(23(29)34)16-33(31-24)26(11-13-28)12-14-32(17-22(26)27)15-18-7-9-20(10-8-18)19-5-3-2-4-6-19;1-16(2)18-5-3-17(4-6-18)13-31-12-10-25(9-11-27,21(26)15-31)32-14-20(22(28)33)23(30-32)29-24(34)19-7-8-19;1-2-16-3-5-17(6-4-16)13-30-12-10-24(9-11-26,20(25)15-30)31-14-19(21(27)32)22(29-31)28-23(33)18-7-8-18/h5,7-8,13,15,22,34H,2-4,6,9-10,12,14,16H2,1H3,(H2,29,35)(H,30,31,36);5,7-10,16,22H,2-4,6,11-12,14-15,17H2,1H3,(H2,29,34)(H,30,31,35);3-6,14,19,21H,1,7-10,12-13,15H2,2H3,(H2,28,33)(H,29,30,34);1,3-6,14,18,20H,7-10,12-13,15H2,(H2,27,32)(H,28,29,33).

What are the key properties of 1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate?

1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate has a molecular weight of 1918.19 g/mol, XLogP of 13.03, 29 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 159484781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).