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

C29H24F4N4O3 — CID 155424241

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
SMILESCc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CCO
InChIInChI=1S/C29H24F4N4O3/c1-17-23-24(18-10-12-21(30)13-11-18)25(34-26(39)19-6-5-7-20(16-19)29(31,32)33)28(40)36(14-15-38)27(23)37(35-17)22-8-3-2-4-9-22/h2-13,16,24-25,38H,14-15H2,1H3,(H,34,39)/t24-,25-/m0/s1
InChIKeyNHEFTVQSUWSLLV-DQEYMECFSA-N
MW552.53 g/mol
LogP4.61
Rot. Bonds6

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

N-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 155424241) has the molecular formula C29H24F4N4O3 and a molecular weight of 552.53 g/mol. Its IUPAC name is N-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
PubChem CID155424241
Molecular FormulaC29H24F4N4O3
Molecular Weight552.53 g/mol
Exact Mass552.18
IUPAC NameN-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
SMILESCc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CCO
InChIInChI=1S/C29H24F4N4O3/c1-17-23-24(18-10-12-21(30)13-11-18)25(34-26(39)19-6-5-7-20(16-19)29(31,32)33)28(40)36(14-15-38)27(23)37(35-17)22-8-3-2-4-9-22/h2-13,16,24-25,38H,14-15H2,1H3,(H,34,39)/t24-,25-/m0/s1
InChIKeyNHEFTVQSUWSLLV-DQEYMECFSA-N
XLogP4.61
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.53
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 155424241) is N-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CCO.
What is the InChIKey of N-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is NHEFTVQSUWSLLV-DQEYMECFSA-N. The full InChI is InChI=1S/C29H24F4N4O3/c1-17-23-24(18-10-12-21(30)13-11-18)25(34-26(39)19-6-5-7-20(16-19)29(31,32)33)28(40)36(14-15-38)27(23)37(35-17)22-8-3-2-4-9-22/h2-13,16,24-25,38H,14-15H2,1H3,(H,34,39)/t24-,25-/m0/s1.
What are the key properties of N-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?
N-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 552.53 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155424241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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