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

C34H31F3N6O7 — CID 58630120

IUPACN-[2-(1,3-benzodioxol-5-ylmethylamino)-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)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C34H31F3N6O7/c1-41(2)32(46)20-5-7-21(8-6-20)42-13-12-23-29(33(42)47)43(40-30(23)34(35,36)37)25-10-9-22(48-3)15-24(25)31(45)39-17-28(44)38-16-19-4-11-26-27(14-19)50-18-49-26/h4-11,14-15H,12-13,16-18H2,1-3H3,(H,38,44)(H,39,45)
InChIKeyVRVMTBMSBADLKJ-UHFFFAOYSA-N
MW692.65 g/mol
LogP3.58
Rot. Bonds9

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

N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide (PubChem CID 58630120) has the molecular formula C34H31F3N6O7 and a molecular weight of 692.65 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylmethylamino)-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-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide
PubChem CID58630120
Molecular FormulaC34H31F3N6O7
Molecular Weight692.65 g/mol
Exact Mass692.22
IUPAC NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-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)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C34H31F3N6O7/c1-41(2)32(46)20-5-7-21(8-6-20)42-13-12-23-29(33(42)47)43(40-30(23)34(35,36)37)25-10-9-22(48-3)15-24(25)31(45)39-17-28(44)38-16-19-4-11-26-27(14-19)50-18-49-26/h4-11,14-15H,12-13,16-18H2,1-3H3,(H,38,44)(H,39,45)
InChIKeyVRVMTBMSBADLKJ-UHFFFAOYSA-N
XLogP3.58
TPSA144.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.65
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-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-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide (CID 58630120) is N-[2-(1,3-benzodioxol-5-ylmethylamino)-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-(1,3-benzodioxol-5-ylmethylamino)-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-(1,3-benzodioxol-5-ylmethylamino)-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)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylmethylamino)-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 VRVMTBMSBADLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N6O7/c1-41(2)32(46)20-5-7-21(8-6-20)42-13-12-23-29(33(42)47)43(40-30(23)34(35,36)37)25-10-9-22(48-3)15-24(25)31(45)39-17-28(44)38-16-19-4-11-26-27(14-19)50-18-49-26/h4-11,14-15H,12-13,16-18H2,1-3H3,(H,38,44)(H,39,45).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide?
N-[2-(1,3-benzodioxol-5-ylmethylamino)-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 692.65 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylmethylamino)-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 58630120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).