N-[(1S)-2-[[1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

C26H33F6N9O2 — CID 175926315

About N-[(1S)-2-[[1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(1S)-2-[[1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 175926315) has the molecular formula C26H33F6N9O2 and a molecular weight of 617.60 g/mol. Its IUPAC name is N-[(1S)-2-[[1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 175926315
• Molecular Formula: C26H33F6N9O2
• Molecular Weight: 617.60 g/mol
• Exact Mass: 617.27
• IUPAC Name: N-[(1S)-2-[[1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC1CCC([C@H](NC(=O)c2ccnn2C(C)C)C(=O)Nc2cn([C@@H](CC(F)F)c3nncn3CC(F)(F)F)nc2F)CC1
• InChI: InChI=1S/C26H33F6N9O2/c1-14(2)41-18(8-9-34-41)24(42)36-21(16-6-4-15(3)5-7-16)25(43)35-17-11-40(38-22(17)29)19(10-20(27)28)23-37-33-13-39(23)12-26(30,31)32/h8-9,11,13-16,19-21H,4-7,10,12H2,1-3H3,(H,35,43)(H,36,42)/t15?,16?,19-,21-/m0/s1
• InChIKey: VZHFFBDOVUGYRA-XRSZAFJQSA-N
• XLogP: 4.76
• TPSA: 124.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.60
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-2-[[1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 175926315) is N-[(1S)-2-[[1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-2-[[1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-2-[[1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is CC1CCC([C@H](NC(=O)c2ccnn2C(C)C)C(=O)Nc2cn([C@@H](CC(F)F)c3nncn3CC(F)(F)F)nc2F)CC1.

What is the InChIKey of N-[(1S)-2-[[1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is VZHFFBDOVUGYRA-XRSZAFJQSA-N. The full InChI is InChI=1S/C26H33F6N9O2/c1-14(2)41-18(8-9-34-41)24(42)36-21(16-6-4-15(3)5-7-16)25(43)35-17-11-40(38-22(17)29)19(10-20(27)28)23-37-33-13-39(23)12-26(30,31)32/h8-9,11,13-16,19-21H,4-7,10,12H2,1-3H3,(H,35,43)(H,36,42)/t15?,16?,19-,21-/m0/s1.

What are the key properties of N-[(1S)-2-[[1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(1S)-2-[[1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 617.60 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 175926315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).