(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide

C24H26ClF5N8O — CID 178109757

About (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide

(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide (PubChem CID 178109757) has the molecular formula C24H26ClF5N8O and a molecular weight of 572.97 g/mol. Its IUPAC name is (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide
• PubChem CID: 178109757
• Molecular Formula: C24H26ClF5N8O
• Molecular Weight: 572.97 g/mol
• Exact Mass: 572.18
• IUPAC Name: (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide
• SMILES: C[C@@H]1CCCN(c2ccc(NC(=O)[C@H](CC(F)F)n3nc(C(F)(F)F)c(Cl)c3C3CC3)c(-c3nn[nH]n3)c2)C1
• InChI: InChI=1S/C24H26ClF5N8O/c1-12-3-2-8-37(11-12)14-6-7-16(15(9-14)22-32-35-36-33-22)31-23(39)17(10-18(26)27)38-20(13-4-5-13)19(25)21(34-38)24(28,29)30/h6-7,9,12-13,17-18H,2-5,8,10-11H2,1H3,(H,31,39)(H,32,33,35,36)/t12-,17+/m1/s1
• InChIKey: PJVZWWBTSLDMOY-PXAZEXFGSA-N
• XLogP: 5.68
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.97
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide?

The IUPAC name of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide (CID 178109757) is (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide.

What is the SMILES notation for (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide?

The canonical SMILES for (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide is C[C@@H]1CCCN(c2ccc(NC(=O)[C@H](CC(F)F)n3nc(C(F)(F)F)c(Cl)c3C3CC3)c(-c3nn[nH]n3)c2)C1.

What is the InChIKey of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide?

The InChIKey is PJVZWWBTSLDMOY-PXAZEXFGSA-N. The full InChI is InChI=1S/C24H26ClF5N8O/c1-12-3-2-8-37(11-12)14-6-7-16(15(9-14)22-32-35-36-33-22)31-23(39)17(10-18(26)27)38-20(13-4-5-13)19(25)21(34-38)24(28,29)30/h6-7,9,12-13,17-18H,2-5,8,10-11H2,1H3,(H,31,39)(H,32,33,35,36)/t12-,17+/m1/s1.

What are the key properties of (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide?

(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide has a molecular weight of 572.97 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide is sourced from PubChem (CID 178109757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).