N-[7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-phenylbenzamide

C34H29FN4O2 — CID 155424516

IUPACN-[7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-phenylbenzamide
SMILESCCN1C(=O)C(NC(=O)c2cccc(-c3ccccc3)c2)C(c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21
InChIInChI=1S/C34H29FN4O2/c1-3-38-33-29(22(2)37-39(33)28-15-8-5-9-16-28)30(24-17-19-27(35)20-18-24)31(34(38)41)36-32(40)26-14-10-13-25(21-26)23-11-6-4-7-12-23/h4-21,30-31H,3H2,1-2H3,(H,36,40)
InChIKeyUOCDEMSPLZMPIR-UHFFFAOYSA-N
MW544.63 g/mol
LogP6.28
Rot. Bonds6

About N-[7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-phenylbenzamide

N-[7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-phenylbenzamide (PubChem CID 155424516) has the molecular formula C34H29FN4O2 and a molecular weight of 544.63 g/mol. Its IUPAC name is N-[7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-phenylbenzamide.

Molecular Properties

Compound NameN-[7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-phenylbenzamide
PubChem CID155424516
Molecular FormulaC34H29FN4O2
Molecular Weight544.63 g/mol
Exact Mass544.23
IUPAC NameN-[7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-phenylbenzamide
SMILESCCN1C(=O)C(NC(=O)c2cccc(-c3ccccc3)c2)C(c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21
InChIInChI=1S/C34H29FN4O2/c1-3-38-33-29(22(2)37-39(33)28-15-8-5-9-16-28)30(24-17-19-27(35)20-18-24)31(34(38)41)36-32(40)26-14-10-13-25(21-26)23-11-6-4-7-12-23/h4-21,30-31H,3H2,1-2H3,(H,36,40)
InChIKeyUOCDEMSPLZMPIR-UHFFFAOYSA-N
XLogP6.28
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-iodobenzamide
CID 155424118
N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-7-(2-oxopropyl)-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 155562252
N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazole-6-carboxamide
CID 155424191
N-[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 155424247
N-[(4S,5S)-3-(acetamidomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 155424551
N-[(4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 164609176
N-[(4S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]cyclohexanecarboxamide
CID 155424364
N-[(4S,5S)-3-[[(2-chloroacetyl)amino]methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176757789
N-[(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(prop-2-ynoxymethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 155424120
N-[3-(chloromethylsulfinylamino)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 177012969
N-[(4S,5S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176757938
N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;sulfane
CID 167690112

Frequently Asked Questions

What is the IUPAC name of N-[7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-phenylbenzamide?
The IUPAC name of N-[7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-phenylbenzamide (CID 155424516) is N-[7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-phenylbenzamide.
What is the SMILES notation for N-[7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-phenylbenzamide?
The canonical SMILES for N-[7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-phenylbenzamide is CCN1C(=O)C(NC(=O)c2cccc(-c3ccccc3)c2)C(c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21.
What is the InChIKey of N-[7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-phenylbenzamide?
The InChIKey is UOCDEMSPLZMPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN4O2/c1-3-38-33-29(22(2)37-39(33)28-15-8-5-9-16-28)30(24-17-19-27(35)20-18-24)31(34(38)41)36-32(40)26-14-10-13-25(21-26)23-11-6-4-7-12-23/h4-21,30-31H,3H2,1-2H3,(H,36,40).
What are the key properties of N-[7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-phenylbenzamide?
N-[7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-phenylbenzamide has a molecular weight of 544.63 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-phenylbenzamide is sourced from PubChem (CID 155424516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).