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

C34H31F3N6O7 — CID 58630173

IUPACN-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-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)N[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C34H31F3N6O7/c1-18(30(44)39-20-7-12-26-27(15-20)50-17-49-26)38-31(45)24-16-22(48-4)10-11-25(24)43-28-23(29(40-43)34(35,36)37)13-14-42(33(28)47)21-8-5-19(6-9-21)32(46)41(2)3/h5-12,15-16,18H,13-14,17H2,1-4H3,(H,38,45)(H,39,44)/t18-/m1/s1
InChIKeyVEMXAFPLNAAOGD-GOSISDBHSA-N
MW692.65 g/mol
LogP4.29
Rot. Bonds8

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

N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide (PubChem CID 58630173) has the molecular formula C34H31F3N6O7 and a molecular weight of 692.65 g/mol. Its IUPAC name is N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide
PubChem CID58630173
Molecular FormulaC34H31F3N6O7
Molecular Weight692.65 g/mol
Exact Mass692.22
IUPAC NameN-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-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)N[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C34H31F3N6O7/c1-18(30(44)39-20-7-12-26-27(15-20)50-17-49-26)38-31(45)24-16-22(48-4)10-11-25(24)43-28-23(29(40-43)34(35,36)37)13-14-42(33(28)47)21-8-5-19(6-9-21)32(46)41(2)3/h5-12,15-16,18H,13-14,17H2,1-4H3,(H,38,45)(H,39,44)/t18-/m1/s1
InChIKeyVEMXAFPLNAAOGD-GOSISDBHSA-N
XLogP4.29
TPSA144.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.65
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-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-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide (CID 58630173) is N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-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-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-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-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-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)N[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide?
The InChIKey is VEMXAFPLNAAOGD-GOSISDBHSA-N. The full InChI is InChI=1S/C34H31F3N6O7/c1-18(30(44)39-20-7-12-26-27(15-20)50-17-49-26)38-31(45)24-16-22(48-4)10-11-25(24)43-28-23(29(40-43)34(35,36)37)13-14-42(33(28)47)21-8-5-19(6-9-21)32(46)41(2)3/h5-12,15-16,18H,13-14,17H2,1-4H3,(H,38,45)(H,39,44)/t18-/m1/s1.
What are the key properties of N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide?
N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-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 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-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 58630173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).