N-[1-(4-chlorophenyl)ethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide

C32H29ClF3N5O4 — CID 58630098

IUPACN-[1-(4-chlorophenyl)ethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)NC(C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C32H29ClF3N5O4/c1-18(19-5-9-21(33)10-6-19)37-29(42)25-17-23(45-4)13-14-26(25)41-27-24(28(38-41)32(34,35)36)15-16-40(31(27)44)22-11-7-20(8-12-22)30(43)39(2)3/h5-14,17-18H,15-16H2,1-4H3,(H,37,42)
InChIKeyYLGUURONIADKNY-UHFFFAOYSA-N
MW640.06 g/mol
LogP5.95
Rot. Bonds7

About N-[1-(4-chlorophenyl)ethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide

N-[1-(4-chlorophenyl)ethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide (PubChem CID 58630098) has the molecular formula C32H29ClF3N5O4 and a molecular weight of 640.06 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide
PubChem CID58630098
Molecular FormulaC32H29ClF3N5O4
Molecular Weight640.06 g/mol
Exact Mass639.19
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)NC(C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C32H29ClF3N5O4/c1-18(19-5-9-21(33)10-6-19)37-29(42)25-17-23(45-4)13-14-26(25)41-27-24(28(38-41)32(34,35)36)15-16-40(31(27)44)22-11-7-20(8-12-22)30(43)39(2)3/h5-14,17-18H,15-16H2,1-4H3,(H,37,42)
InChIKeyYLGUURONIADKNY-UHFFFAOYSA-N
XLogP5.95
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.06
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide (CID 58630098) is N-[1-(4-chlorophenyl)ethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)NC(C)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide?
The InChIKey is YLGUURONIADKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N5O4/c1-18(19-5-9-21(33)10-6-19)37-29(42)25-17-23(45-4)13-14-26(25)41-27-24(28(38-41)32(34,35)36)15-16-40(31(27)44)22-11-7-20(8-12-22)30(43)39(2)3/h5-14,17-18H,15-16H2,1-4H3,(H,37,42).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide?
N-[1-(4-chlorophenyl)ethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide has a molecular weight of 640.06 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide is sourced from PubChem (CID 58630098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).