N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-7-propan-2-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide

C30H29FN4O2 — CID 155524116

About N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-7-propan-2-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide

N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-7-propan-2-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (PubChem CID 155524116) has the molecular formula C30H29FN4O2 and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-7-propan-2-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-7-propan-2-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
• PubChem CID: 155524116
• Molecular Formula: C30H29FN4O2
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.23
• IUPAC Name: N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-7-propan-2-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)N[C@@H]2C(=O)N(C(C)C)c3c(c(C)nn3-c3ccccc3)[C@@H]2c2ccc(F)cc2)c1
• InChI: InChI=1S/C30H29FN4O2/c1-18(2)34-29-25(20(4)33-35(29)24-11-6-5-7-12-24)26(21-13-15-23(31)16-14-21)27(30(34)37)32-28(36)22-10-8-9-19(3)17-22/h5-18,26-27H,1-4H3,(H,32,36)/t26-,27-/m0/s1
• InChIKey: ZGBIWTXDOKYOAH-SVBPBHIXSA-N
• XLogP: 5.31
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-7-propan-2-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

The IUPAC name of N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-7-propan-2-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (CID 155524116) is N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-7-propan-2-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

What is the SMILES notation for N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-7-propan-2-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

The canonical SMILES for N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-7-propan-2-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H]2C(=O)N(C(C)C)c3c(c(C)nn3-c3ccccc3)[C@@H]2c2ccc(F)cc2)c1.

What is the InChIKey of N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-7-propan-2-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

The InChIKey is ZGBIWTXDOKYOAH-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H29FN4O2/c1-18(2)34-29-25(20(4)33-35(29)24-11-6-5-7-12-24)26(21-13-15-23(31)16-14-21)27(30(34)37)32-28(36)22-10-8-9-19(3)17-22/h5-18,26-27H,1-4H3,(H,32,36)/t26-,27-/m0/s1.

What are the key properties of N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-7-propan-2-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-7-propan-2-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide has a molecular weight of 496.59 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-7-propan-2-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is sourced from PubChem (CID 155524116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).