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

C33H31F3N6O5 — CID 58630076

IUPACN-[2-(benzylamino)-2-oxoethyl]-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)NCC(=O)NCc2ccccc2)c1
InChIInChI=1S/C33H31F3N6O5/c1-40(2)31(45)21-9-11-22(12-10-21)41-16-15-24-28(32(41)46)42(39-29(24)33(34,35)36)26-14-13-23(47-3)17-25(26)30(44)38-19-27(43)37-18-20-7-5-4-6-8-20/h4-14,17H,15-16,18-19H2,1-3H3,(H,37,43)(H,38,44)
InChIKeyNCCXCNZIPUDDNK-UHFFFAOYSA-N
MW648.64 g/mol
LogP3.85
Rot. Bonds9

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

N-[2-(benzylamino)-2-oxoethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide (PubChem CID 58630076) has the molecular formula C33H31F3N6O5 and a molecular weight of 648.64 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxoethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-2-oxoethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide
PubChem CID58630076
Molecular FormulaC33H31F3N6O5
Molecular Weight648.64 g/mol
Exact Mass648.23
IUPAC NameN-[2-(benzylamino)-2-oxoethyl]-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)NCC(=O)NCc2ccccc2)c1
InChIInChI=1S/C33H31F3N6O5/c1-40(2)31(45)21-9-11-22(12-10-21)41-16-15-24-28(32(41)46)42(39-29(24)33(34,35)36)26-14-13-23(47-3)17-25(26)30(44)38-19-27(43)37-18-20-7-5-4-6-8-20/h4-14,17H,15-16,18-19H2,1-3H3,(H,37,43)(H,38,44)
InChIKeyNCCXCNZIPUDDNK-UHFFFAOYSA-N
XLogP3.85
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.64
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-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-[2-(benzylamino)-2-oxoethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide (CID 58630076) is N-[2-(benzylamino)-2-oxoethyl]-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-[2-(benzylamino)-2-oxoethyl]-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-[2-(benzylamino)-2-oxoethyl]-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)NCC(=O)NCc2ccccc2)c1.
What is the InChIKey of N-[2-(benzylamino)-2-oxoethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide?
The InChIKey is NCCXCNZIPUDDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O5/c1-40(2)31(45)21-9-11-22(12-10-21)41-16-15-24-28(32(41)46)42(39-29(24)33(34,35)36)26-14-13-23(47-3)17-25(26)30(44)38-19-27(43)37-18-20-7-5-4-6-8-20/h4-14,17H,15-16,18-19H2,1-3H3,(H,37,43)(H,38,44).
What are the key properties of N-[2-(benzylamino)-2-oxoethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide?
N-[2-(benzylamino)-2-oxoethyl]-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 648.64 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-2-oxoethyl]-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 58630076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).