(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid

C29H22F4N4O4 — CID 164622545

IUPAC(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid
SMILESCCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C(=O)O)nn(-c3ccccc3)c21
InChIInChI=1S/C29H22F4N4O4/c1-2-36-26-22(24(28(40)41)35-37(26)20-9-4-3-5-10-20)21(16-11-13-19(30)14-12-16)23(27(36)39)34-25(38)17-7-6-8-18(15-17)29(31,32)33/h3-15,21,23H,2H2,1H3,(H,34,38)(H,40,41)/t21-,23-/m0/s1
InChIKeyXJTXBNNVUYZEAM-GMAHTHKFSA-N
MW566.51 g/mol
LogP5.03
Rot. Bonds6

About (4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid

(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid (PubChem CID 164622545) has the molecular formula C29H22F4N4O4 and a molecular weight of 566.51 g/mol. Its IUPAC name is (4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid
PubChem CID164622545
Molecular FormulaC29H22F4N4O4
Molecular Weight566.51 g/mol
Exact Mass566.16
IUPAC Name(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid
SMILESCCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C(=O)O)nn(-c3ccccc3)c21
InChIInChI=1S/C29H22F4N4O4/c1-2-36-26-22(24(28(40)41)35-37(26)20-9-4-3-5-10-20)21(16-11-13-19(30)14-12-16)23(27(36)39)34-25(38)17-7-6-8-18(15-17)29(31,32)33/h3-15,21,23H,2H2,1H3,(H,34,38)(H,40,41)/t21-,23-/m0/s1
InChIKeyXJTXBNNVUYZEAM-GMAHTHKFSA-N
XLogP5.03
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.51
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid with MolForge

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Related Compounds

N-[(4S,5S)-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 155937487
US12409171, Name RG-0007413
CID 155415365
US12409171, Name RG-0008875
CID 155424234
US12409171, Name RG-0014169
CID 155424241
US12409171, Name RG-0014060
CID 155424286
US12409171, Name RG-0014163
CID 155424297
N-[3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 155424329
US12409171, Name RG-0014139
CID 155424551
US12409171, Name RG-0014058
CID 155424554
US12409171, Name RG-0014000
CID 155424587
N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 155424604
N-[(4S,5S)-4-benzyl-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 164624790

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid?
The IUPAC name of (4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid (CID 164622545) is (4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid.
What is the SMILES notation for (4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid?
The canonical SMILES for (4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid is CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C(=O)O)nn(-c3ccccc3)c21.
What is the InChIKey of (4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid?
The InChIKey is XJTXBNNVUYZEAM-GMAHTHKFSA-N. The full InChI is InChI=1S/C29H22F4N4O4/c1-2-36-26-22(24(28(40)41)35-37(26)20-9-4-3-5-10-20)21(16-11-13-19(30)14-12-16)23(27(36)39)34-25(38)17-7-6-8-18(15-17)29(31,32)33/h3-15,21,23H,2H2,1H3,(H,34,38)(H,40,41)/t21-,23-/m0/s1.
What are the key properties of (4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid?
(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid has a molecular weight of 566.51 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164622545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).