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

C28H31FN4O2 — CID 155424364

IUPACN-[(4S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]cyclohexanecarboxamide
SMILESCCN1C(=O)C(NC(=O)C2CCCCC2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21
InChIInChI=1S/C28H31FN4O2/c1-3-32-27-23(18(2)31-33(27)22-12-8-5-9-13-22)24(19-14-16-21(29)17-15-19)25(28(32)35)30-26(34)20-10-6-4-7-11-20/h5,8-9,12-17,20,24-25H,3-4,6-7,10-11H2,1-2H3,(H,30,34)/t24-,25?/m0/s1
InChIKeyRNYWBTGOWWGWSS-SKCDSABHSA-N
MW474.58 g/mol
LogP4.88
Rot. Bonds5

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

N-[(4S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]cyclohexanecarboxamide (PubChem CID 155424364) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[(4S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(4S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]cyclohexanecarboxamide
PubChem CID155424364
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC NameN-[(4S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]cyclohexanecarboxamide
SMILESCCN1C(=O)C(NC(=O)C2CCCCC2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21
InChIInChI=1S/C28H31FN4O2/c1-3-32-27-23(18(2)31-33(27)22-12-8-5-9-13-22)24(19-14-16-21(29)17-15-19)25(28(32)35)30-26(34)20-10-6-4-7-11-20/h5,8-9,12-17,20,24-25H,3-4,6-7,10-11H2,1-2H3,(H,30,34)/t24-,25?/m0/s1
InChIKeyRNYWBTGOWWGWSS-SKCDSABHSA-N
XLogP4.88
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]cyclohexanecarboxamide?
The IUPAC name of 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) is N-[(4S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(4S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(4S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]cyclohexanecarboxamide is CCN1C(=O)C(NC(=O)C2CCCCC2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21.
What is the InChIKey of N-[(4S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]cyclohexanecarboxamide?
The InChIKey is RNYWBTGOWWGWSS-SKCDSABHSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-3-32-27-23(18(2)31-33(27)22-12-8-5-9-13-22)24(19-14-16-21(29)17-15-19)25(28(32)35)30-26(34)20-10-6-4-7-11-20/h5,8-9,12-17,20,24-25H,3-4,6-7,10-11H2,1-2H3,(H,30,34)/t24-,25?/m0/s1.
What are the key properties of N-[(4S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]cyclohexanecarboxamide?
N-[(4S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]cyclohexanecarboxamide has a molecular weight of 474.58 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]cyclohexanecarboxamide is sourced from PubChem (CID 155424364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).