N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethyl]pyrazol-4-yl]amino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C22H25F6N9O4 — CID 175926325

About N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethyl]pyrazol-4-yl]amino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethyl]pyrazol-4-yl]amino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 175926325) has the molecular formula C22H25F6N9O4 and a molecular weight of 593.49 g/mol. Its IUPAC name is N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethyl]pyrazol-4-yl]amino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethyl]pyrazol-4-yl]amino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 175926325
• Molecular Formula: C22H25F6N9O4
• Molecular Weight: 593.49 g/mol
• Exact Mass: 593.19
• IUPAC Name: N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethyl]pyrazol-4-yl]amino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• SMILES: COCC(c1cnnn1CC(F)(F)F)n1cc(NC(=O)[C@@H](NC(=O)c2nonc2C)C2CCC(F)(F)CC2)c(F)n1
• InChI: InChI=1S/C22H25F6N9O4/c1-11-16(34-41-33-11)19(38)31-17(12-3-5-21(24,25)6-4-12)20(39)30-13-8-36(32-18(13)23)15(9-40-2)14-7-29-35-37(14)10-22(26,27)28/h7-8,12,15,17H,3-6,9-10H2,1-2H3,(H,30,39)(H,31,38)/t15?,17-/m0/s1
• InChIKey: CCEIQMFXZXREPA-LWKPJOBUSA-N
• XLogP: 2.67
• TPSA: 154.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.49
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethyl]pyrazol-4-yl]amino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethyl]pyrazol-4-yl]amino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 175926325) is N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethyl]pyrazol-4-yl]amino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethyl]pyrazol-4-yl]amino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The canonical SMILES for N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethyl]pyrazol-4-yl]amino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is COCC(c1cnnn1CC(F)(F)F)n1cc(NC(=O)[C@@H](NC(=O)c2nonc2C)C2CCC(F)(F)CC2)c(F)n1.

What is the InChIKey of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethyl]pyrazol-4-yl]amino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is CCEIQMFXZXREPA-LWKPJOBUSA-N. The full InChI is InChI=1S/C22H25F6N9O4/c1-11-16(34-41-33-11)19(38)31-17(12-3-5-21(24,25)6-4-12)20(39)30-13-8-36(32-18(13)23)15(9-40-2)14-7-29-35-37(14)10-22(26,27)28/h7-8,12,15,17H,3-6,9-10H2,1-2H3,(H,30,39)(H,31,38)/t15?,17-/m0/s1.

What are the key properties of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethyl]pyrazol-4-yl]amino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethyl]pyrazol-4-yl]amino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 593.49 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethyl]pyrazol-4-yl]amino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 175926325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).