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

C30H29FN4O2 — CID 164940381

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

N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propoxy-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (PubChem CID 164940381) 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-1-phenyl-6-propoxy-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propoxy-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
• PubChem CID: 164940381
• Molecular Formula: C30H29FN4O2
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.23
• IUPAC Name: N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propoxy-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
• SMILES: CCCOC1=Nc2c(c(C)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)[C@@H]1NC(=O)c1cccc(C)c1
• InChI: InChI=1S/C30H29FN4O2/c1-4-17-37-30-27(32-29(36)22-10-8-9-19(2)18-22)26(21-13-15-23(31)16-14-21)25-20(3)34-35(28(25)33-30)24-11-6-5-7-12-24/h5-16,18,26-27H,4,17H2,1-3H3,(H,32,36)/t26-,27-/m0/s1
• InChIKey: DMOAREULGVBCKV-SVBPBHIXSA-N
• XLogP: 6.03
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propoxy-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (CID 164940381) is N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propoxy-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-1-phenyl-6-propoxy-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

The canonical SMILES for N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propoxy-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is CCCOC1=Nc2c(c(C)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)[C@@H]1NC(=O)c1cccc(C)c1.

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

The InChIKey is DMOAREULGVBCKV-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H29FN4O2/c1-4-17-37-30-27(32-29(36)22-10-8-9-19(2)18-22)26(21-13-15-23(31)16-14-21)25-20(3)34-35(28(25)33-30)24-11-6-5-7-12-24/h5-16,18,26-27H,4,17H2,1-3H3,(H,32,36)/t26-,27-/m0/s1.

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

N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propoxy-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide has a molecular weight of 496.59 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propoxy-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is sourced from PubChem (CID 164940381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).