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

C29H27FN4O2 — CID 155516053

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

N-[(4R,5R)-6-ethoxy-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (PubChem CID 155516053) has the molecular formula C29H27FN4O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[(4R,5R)-6-ethoxy-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(4R,5R)-6-ethoxy-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
• PubChem CID: 155516053
• Molecular Formula: C29H27FN4O2
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.21
• IUPAC Name: N-[(4R,5R)-6-ethoxy-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
• SMILES: CCOC1=Nc2c(c(C)nn2-c2ccccc2)[C@@H](c2ccc(F)cc2)[C@H]1NC(=O)c1cccc(C)c1
• InChI: InChI=1S/C29H27FN4O2/c1-4-36-29-26(31-28(35)21-10-8-9-18(2)17-21)25(20-13-15-22(30)16-14-20)24-19(3)33-34(27(24)32-29)23-11-6-5-7-12-23/h5-17,25-26H,4H2,1-3H3,(H,31,35)/t25-,26-/m1/s1
• InChIKey: YTWUFPXCLXRBNU-CLJLJLNGSA-N
• XLogP: 5.64
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(4R,5R)-6-ethoxy-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (CID 155516053) is N-[(4R,5R)-6-ethoxy-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

What is the SMILES notation for N-[(4R,5R)-6-ethoxy-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

The canonical SMILES for N-[(4R,5R)-6-ethoxy-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is CCOC1=Nc2c(c(C)nn2-c2ccccc2)[C@@H](c2ccc(F)cc2)[C@H]1NC(=O)c1cccc(C)c1.

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

The InChIKey is YTWUFPXCLXRBNU-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H27FN4O2/c1-4-36-29-26(31-28(35)21-10-8-9-18(2)17-21)25(20-13-15-22(30)16-14-20)24-19(3)33-34(27(24)32-29)23-11-6-5-7-12-23/h5-17,25-26H,4H2,1-3H3,(H,31,35)/t25-,26-/m1/s1.

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

N-[(4R,5R)-6-ethoxy-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide has a molecular weight of 482.56 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,5R)-6-ethoxy-4-(4-fluorophenyl)-3-methyl-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is sourced from PubChem (CID 155516053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).