1-[7-(cyanomethyl)-2-oxaspiro[3.5]nonan-7-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]carbamate

C61H72F3N17O8 — CID 159552092

About 1-[7-(cyanomethyl)-2-oxaspiro[3.5]nonan-7-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]carbamate

1-[7-(cyanomethyl)-2-oxaspiro[3.5]nonan-7-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]carbamate (PubChem CID 159552092) has the molecular formula C61H72F3N17O8 and a molecular weight of 1228.35 g/mol. Its IUPAC name is 1-[7-(cyanomethyl)-2-oxaspiro[3.5]nonan-7-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]carbamate.

Molecular Properties

• Compound Name: 1-[7-(cyanomethyl)-2-oxaspiro[3.5]nonan-7-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]carbamate
• PubChem CID: 159552092
• Molecular Formula: C61H72F3N17O8
• Molecular Weight: 1228.35 g/mol
• Exact Mass: 1227.57
• IUPAC Name: 1-[7-(cyanomethyl)-2-oxaspiro[3.5]nonan-7-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]carbamate
• SMILES: COC(=O)Nc1nn(C2(CC#N)CCN(CC(F)(F)F)CC2)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC2(CC1)COC2.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)cc2)CC1
• InChI: InChI=1S/C28H30N6O2.C18H23N5O3.C15H19F3N6O3/c29-15-12-28(34-19-24(25(30)35)26(32-34)31-27(36)23-10-11-23)13-16-33(17-14-28)18-20-6-8-22(9-7-20)21-4-2-1-3-5-21;19-8-7-18(5-3-17(4-6-18)10-26-11-17)23-9-13(14(20)24)15(22-23)21-16(25)12-1-2-12;1-27-13(26)21-12-10(11(20)25)8-24(22-12)14(2-5-19)3-6-23(7-4-14)9-15(16,17)18/h1-9,19,23H,10-14,16-18H2,(H2,30,35)(H,31,32,36);9,12H,1-7,10-11H2,(H2,20,24)(H,21,22,25);8H,2-4,6-7,9H2,1H3,(H2,20,25)(H,21,22,26)
• InChIKey: MFNFPRZTRRBGJO-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 366.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1228.35
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-[7-(cyanomethyl)-2-oxaspiro[3.5]nonan-7-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]carbamate?

The IUPAC name of 1-[7-(cyanomethyl)-2-oxaspiro[3.5]nonan-7-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]carbamate (CID 159552092) is 1-[7-(cyanomethyl)-2-oxaspiro[3.5]nonan-7-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]carbamate.

What is the SMILES notation for 1-[7-(cyanomethyl)-2-oxaspiro[3.5]nonan-7-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]carbamate?

The canonical SMILES for 1-[7-(cyanomethyl)-2-oxaspiro[3.5]nonan-7-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]carbamate is COC(=O)Nc1nn(C2(CC#N)CCN(CC(F)(F)F)CC2)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC2(CC1)COC2.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)cc2)CC1.

What is the InChIKey of 1-[7-(cyanomethyl)-2-oxaspiro[3.5]nonan-7-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]carbamate?

The InChIKey is MFNFPRZTRRBGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2.C18H23N5O3.C15H19F3N6O3/c29-15-12-28(34-19-24(25(30)35)26(32-34)31-27(36)23-10-11-23)13-16-33(17-14-28)18-20-6-8-22(9-7-20)21-4-2-1-3-5-21;19-8-7-18(5-3-17(4-6-18)10-26-11-17)23-9-13(14(20)24)15(22-23)21-16(25)12-1-2-12;1-27-13(26)21-12-10(11(20)25)8-24(22-12)14(2-5-19)3-6-23(7-4-14)9-15(16,17)18/h1-9,19,23H,10-14,16-18H2,(H2,30,35)(H,31,32,36);9,12H,1-7,10-11H2,(H2,20,24)(H,21,22,25);8H,2-4,6-7,9H2,1H3,(H2,20,25)(H,21,22,26).

What are the key properties of 1-[7-(cyanomethyl)-2-oxaspiro[3.5]nonan-7-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]carbamate?

1-[7-(cyanomethyl)-2-oxaspiro[3.5]nonan-7-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]carbamate has a molecular weight of 1228.35 g/mol, XLogP of 6.86, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(cyanomethyl)-2-oxaspiro[3.5]nonan-7-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 159552092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).