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

C30H27F3N4O2 — CID 164624790

IUPACN-[(4S,5S)-4-benzyl-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
SMILESCCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](Cc2ccccc2)c2c(C)nn(-c3ccccc3)c21
InChIInChI=1S/C30H27F3N4O2/c1-3-36-28-25(19(2)35-37(28)23-15-8-5-9-16-23)24(17-20-11-6-4-7-12-20)26(29(36)39)34-27(38)21-13-10-14-22(18-21)30(31,32)33/h4-16,18,24,26H,3,17H2,1-2H3,(H,34,38)/t24-,26-/m0/s1
InChIKeyXYBUPWVOXLHSQV-AHWVRZQESA-N
MW532.57 g/mol
LogP5.69
Rot. Bonds6

About 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

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 (PubChem CID 164624790) has the molecular formula C30H27F3N4O2 and a molecular weight of 532.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(4S,5S)-4-benzyl-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
PubChem CID164624790
Molecular FormulaC30H27F3N4O2
Molecular Weight532.57 g/mol
Exact Mass532.21
IUPAC NameN-[(4S,5S)-4-benzyl-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
SMILESCCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](Cc2ccccc2)c2c(C)nn(-c3ccccc3)c21
InChIInChI=1S/C30H27F3N4O2/c1-3-36-28-25(19(2)35-37(28)23-15-8-5-9-16-23)24(17-20-11-6-4-7-12-20)26(29(36)39)34-27(38)21-13-10-14-22(18-21)30(31,32)33/h4-16,18,24,26H,3,17H2,1-2H3,(H,34,38)/t24-,26-/m0/s1
InChIKeyXYBUPWVOXLHSQV-AHWVRZQESA-N
XLogP5.69
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 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
{3-[6-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl]phenyl}urea
CID 23646177
3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 137084692
3-trifluoromethyl-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 11675856
N-(3-(3-(4-(2-(dimethylamino)acetamido)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880018
N-(3-(3-(3-(2-(dimethylamino)acetamido)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880019
US12409171, Name RG-0007413
CID 155415365
US12409171, Name RG-0008861
CID 155424135
US12409171, Name RG-0013807
CID 155424218
US12409171, Name RG-0008875
CID 155424234
US12409171, Name RG-0008872
CID 155424237
US12409171, Name RG-0014169
CID 155424241

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](Cc2ccccc2)c2c(C)nn(-c3ccccc3)c21.
What is the InChIKey of 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?
The InChIKey is XYBUPWVOXLHSQV-AHWVRZQESA-N. The full InChI is InChI=1S/C30H27F3N4O2/c1-3-36-28-25(19(2)35-37(28)23-15-8-5-9-16-23)24(17-20-11-6-4-7-12-20)26(29(36)39)34-27(38)21-13-10-14-22(18-21)30(31,32)33/h4-16,18,24,26H,3,17H2,1-2H3,(H,34,38)/t24-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 532.57 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164624790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).