N-[(4S,5R)-4-[3-(cyclobutanecarbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(sulfanylmethyl)-5H-pyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C35H34F3N5O3S — CID 177014673

About N-[(4S,5R)-4-[3-(cyclobutanecarbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(sulfanylmethyl)-5H-pyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[(4S,5R)-4-[3-(cyclobutanecarbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(sulfanylmethyl)-5H-pyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 177014673) has the molecular formula C35H34F3N5O3S and a molecular weight of 661.75 g/mol. Its IUPAC name is N-[(4S,5R)-4-[3-(cyclobutanecarbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(sulfanylmethyl)-5H-pyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4S,5R)-4-[3-(cyclobutanecarbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(sulfanylmethyl)-5H-pyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 177014673
• Molecular Formula: C35H34F3N5O3S
• Molecular Weight: 661.75 g/mol
• Exact Mass: 661.23
• IUPAC Name: N-[(4S,5R)-4-[3-(cyclobutanecarbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(sulfanylmethyl)-5H-pyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@](CS)(c2cccc(NC(=O)C3CCC3)c2)c2c(C)nn(-c3ccccc3)c21
• InChI: InChI=1S/C35H34F3N5O3S/c1-3-42-32-28(21(2)41-43(32)27-16-5-4-6-17-27)34(20-47,24-13-9-15-26(19-24)39-30(44)22-10-7-11-22)29(33(42)46)40-31(45)23-12-8-14-25(18-23)35(36,37)38/h4-6,8-9,12-19,22,29,47H,3,7,10-11,20H2,1-2H3,(H,39,44)(H,40,45)/t29-,34+/m0/s1
• InChIKey: XECSULVAUGJWEU-ZBWWXOROSA-N
• XLogP: 6.32
• TPSA: 96.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.75
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-4-[3-(cyclobutanecarbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(sulfanylmethyl)-5H-pyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(4S,5R)-4-[3-(cyclobutanecarbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(sulfanylmethyl)-5H-pyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 177014673) is N-[(4S,5R)-4-[3-(cyclobutanecarbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(sulfanylmethyl)-5H-pyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(4S,5R)-4-[3-(cyclobutanecarbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(sulfanylmethyl)-5H-pyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(4S,5R)-4-[3-(cyclobutanecarbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(sulfanylmethyl)-5H-pyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@](CS)(c2cccc(NC(=O)C3CCC3)c2)c2c(C)nn(-c3ccccc3)c21.

What is the InChIKey of N-[(4S,5R)-4-[3-(cyclobutanecarbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(sulfanylmethyl)-5H-pyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is XECSULVAUGJWEU-ZBWWXOROSA-N. The full InChI is InChI=1S/C35H34F3N5O3S/c1-3-42-32-28(21(2)41-43(32)27-16-5-4-6-17-27)34(20-47,24-13-9-15-26(19-24)39-30(44)22-10-7-11-22)29(33(42)46)40-31(45)23-12-8-14-25(18-23)35(36,37)38/h4-6,8-9,12-19,22,29,47H,3,7,10-11,20H2,1-2H3,(H,39,44)(H,40,45)/t29-,34+/m0/s1.

What are the key properties of N-[(4S,5R)-4-[3-(cyclobutanecarbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(sulfanylmethyl)-5H-pyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

N-[(4S,5R)-4-[3-(cyclobutanecarbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(sulfanylmethyl)-5H-pyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 661.75 g/mol, XLogP of 6.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5R)-4-[3-(cyclobutanecarbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(sulfanylmethyl)-5H-pyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177014673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).