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

C37H40F3N7O7 — CID 89270054

IUPACN-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)oxypentan-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)CONCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C37H40F3N7O7/c1-45(2)35(49)23-7-9-25(10-8-23)46-16-14-27-32(36(46)50)47(44-33(27)37(38,39)40)29-12-11-26(51-3)18-28(29)34(48)43-24(5-4-15-41)20-54-42-19-22-6-13-30-31(17-22)53-21-52-30/h6-13,17-18,24,42H,4-5,14-16,19-21,41H2,1-3H3,(H,43,48)/t24-/m0/s1
InChIKeyDQSBWLJLZCWETH-DEOSSOPVSA-N
MW751.76 g/mol
LogP4.09
Rot. Bonds14

About N-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)oxypentan-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)oxypentan-2-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide (PubChem CID 89270054) has the molecular formula C37H40F3N7O7 and a molecular weight of 751.76 g/mol. Its IUPAC name is N-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)oxypentan-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)oxypentan-2-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide
PubChem CID89270054
Molecular FormulaC37H40F3N7O7
Molecular Weight751.76 g/mol
Exact Mass751.29
IUPAC NameN-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)oxypentan-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)CONCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C37H40F3N7O7/c1-45(2)35(49)23-7-9-25(10-8-23)46-16-14-27-32(36(46)50)47(44-33(27)37(38,39)40)29-12-11-26(51-3)18-28(29)34(48)43-24(5-4-15-41)20-54-42-19-22-6-13-30-31(17-22)53-21-52-30/h6-13,17-18,24,42H,4-5,14-16,19-21,41H2,1-3H3,(H,43,48)/t24-/m0/s1
InChIKeyDQSBWLJLZCWETH-DEOSSOPVSA-N
XLogP4.09
TPSA162.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.76
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)oxypentan-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)oxypentan-2-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide (CID 89270054) is N-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)oxypentan-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)oxypentan-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)oxypentan-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)CONCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)oxypentan-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 DQSBWLJLZCWETH-DEOSSOPVSA-N. The full InChI is InChI=1S/C37H40F3N7O7/c1-45(2)35(49)23-7-9-25(10-8-23)46-16-14-27-32(36(46)50)47(44-33(27)37(38,39)40)29-12-11-26(51-3)18-28(29)34(48)43-24(5-4-15-41)20-54-42-19-22-6-13-30-31(17-22)53-21-52-30/h6-13,17-18,24,42H,4-5,14-16,19-21,41H2,1-3H3,(H,43,48)/t24-/m0/s1.
What are the key properties of N-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)oxypentan-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)oxypentan-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 751.76 g/mol, XLogP of 4.09, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-amino-1-(1,3-benzodioxol-5-ylmethylamino)oxypentan-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 89270054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).