4-[1-[2-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide

C35H35F3N6O4 — CID 58630111

IUPAC4-[1-[2-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)N2CCC[C@H]2CNc2ccccc2)c1
InChIInChI=1S/C35H35F3N6O4/c1-41(2)32(45)22-11-13-24(14-12-22)43-19-17-27-30(34(43)47)44(40-31(27)35(36,37)38)29-16-15-26(48-3)20-28(29)33(46)42-18-7-10-25(42)21-39-23-8-5-4-6-9-23/h4-6,8-9,11-16,20,25,39H,7,10,17-19,21H2,1-3H3/t25-/m0/s1
InChIKeyREXVMKZTSZGVGC-VWLOTQADSA-N
MW660.70 g/mol
LogP5.52
Rot. Bonds8

About 4-[1-[2-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide

4-[1-[2-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide (PubChem CID 58630111) has the molecular formula C35H35F3N6O4 and a molecular weight of 660.70 g/mol. Its IUPAC name is 4-[1-[2-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[1-[2-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide
PubChem CID58630111
Molecular FormulaC35H35F3N6O4
Molecular Weight660.70 g/mol
Exact Mass660.27
IUPAC Name4-[1-[2-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)N2CCC[C@H]2CNc2ccccc2)c1
InChIInChI=1S/C35H35F3N6O4/c1-41(2)32(45)22-11-13-24(14-12-22)43-19-17-27-30(34(43)47)44(40-31(27)35(36,37)38)29-16-15-26(48-3)20-28(29)33(46)42-18-7-10-25(42)21-39-23-8-5-4-6-9-23/h4-6,8-9,11-16,20,25,39H,7,10,17-19,21H2,1-3H3/t25-/m0/s1
InChIKeyREXVMKZTSZGVGC-VWLOTQADSA-N
XLogP5.52
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.70
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[1-[2-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide (CID 58630111) is 4-[1-[2-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[1-[2-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[1-[2-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)N2CCC[C@H]2CNc2ccccc2)c1.
What is the InChIKey of 4-[1-[2-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide?
The InChIKey is REXVMKZTSZGVGC-VWLOTQADSA-N. The full InChI is InChI=1S/C35H35F3N6O4/c1-41(2)32(45)22-11-13-24(14-12-22)43-19-17-27-30(34(43)47)44(40-31(27)35(36,37)38)29-16-15-26(48-3)20-28(29)33(46)42-18-7-10-25(42)21-39-23-8-5-4-6-9-23/h4-6,8-9,11-16,20,25,39H,7,10,17-19,21H2,1-3H3/t25-/m0/s1.
What are the key properties of 4-[1-[2-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide?
4-[1-[2-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide has a molecular weight of 660.70 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 58630111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).