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

C37H38F3N7O7 — CID 58630086

IUPACN-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopentan-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](CCCN)C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C37H38F3N7O7/c1-45(2)35(50)22-7-9-23(10-8-22)46-16-14-25-31(36(46)51)47(44-32(25)37(38,39)40)28-12-11-24(52-3)18-26(28)33(48)43-27(5-4-15-41)34(49)42-19-21-6-13-29-30(17-21)54-20-53-29/h6-13,17-18,27H,4-5,14-16,19-20,41H2,1-3H3,(H,42,49)(H,43,48)/t27-/m0/s1
InChIKeyUNEZUHCITKYKIZ-MHZLTWQESA-N
MW749.75 g/mol
LogP3.69
Rot. Bonds12

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

N-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopentan-2-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide (PubChem CID 58630086) has the molecular formula C37H38F3N7O7 and a molecular weight of 749.75 g/mol. Its IUPAC name is N-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopentan-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-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopentan-2-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide
PubChem CID58630086
Molecular FormulaC37H38F3N7O7
Molecular Weight749.75 g/mol
Exact Mass749.28
IUPAC NameN-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopentan-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](CCCN)C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C37H38F3N7O7/c1-45(2)35(50)22-7-9-23(10-8-22)46-16-14-25-31(36(46)51)47(44-32(25)37(38,39)40)28-12-11-24(52-3)18-26(28)33(48)43-27(5-4-15-41)34(49)42-19-21-6-13-29-30(17-21)54-20-53-29/h6-13,17-18,27H,4-5,14-16,19-20,41H2,1-3H3,(H,42,49)(H,43,48)/t27-/m0/s1
InChIKeyUNEZUHCITKYKIZ-MHZLTWQESA-N
XLogP3.69
TPSA170.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.75
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopentan-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-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopentan-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-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopentan-2-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide (CID 58630086) is N-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopentan-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-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopentan-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-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopentan-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](CCCN)C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopentan-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 UNEZUHCITKYKIZ-MHZLTWQESA-N. The full InChI is InChI=1S/C37H38F3N7O7/c1-45(2)35(50)22-7-9-23(10-8-22)46-16-14-25-31(36(46)51)47(44-32(25)37(38,39)40)28-12-11-24(52-3)18-26(28)33(48)43-27(5-4-15-41)34(49)42-19-21-6-13-29-30(17-21)54-20-53-29/h6-13,17-18,27H,4-5,14-16,19-20,41H2,1-3H3,(H,42,49)(H,43,48)/t27-/m0/s1.
What are the key properties of N-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopentan-2-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide?
N-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopentan-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 749.75 g/mol, XLogP of 3.69, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopentan-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 58630086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).