2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-[(2S)-3-hydroxy-1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-methoxybenzamide

C35H35F3N6O6 — CID 59730516

IUPAC2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-[(2S)-3-hydroxy-1-oxo-1-(2-phenylethylamino)propan-2-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](CO)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C35H35F3N6O6/c1-42(2)33(48)22-9-11-23(12-10-22)43-18-16-25-29(34(43)49)44(41-30(25)35(36,37)38)28-14-13-24(50-3)19-26(28)31(46)40-27(20-45)32(47)39-17-15-21-7-5-4-6-8-21/h4-14,19,27,45H,15-18,20H2,1-3H3,(H,39,47)(H,40,46)/t27-/m0/s1
InChIKeyKXMVHPCENGAIKN-MHZLTWQESA-N
MW692.70 g/mol
LogP3.25
Rot. Bonds11

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

2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-[(2S)-3-hydroxy-1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-methoxybenzamide (PubChem CID 59730516) has the molecular formula C35H35F3N6O6 and a molecular weight of 692.70 g/mol. Its IUPAC name is 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-[(2S)-3-hydroxy-1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-methoxybenzamide.

Molecular Properties

Compound Name2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-[(2S)-3-hydroxy-1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-methoxybenzamide
PubChem CID59730516
Molecular FormulaC35H35F3N6O6
Molecular Weight692.70 g/mol
Exact Mass692.26
IUPAC Name2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-[(2S)-3-hydroxy-1-oxo-1-(2-phenylethylamino)propan-2-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](CO)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C35H35F3N6O6/c1-42(2)33(48)22-9-11-23(12-10-22)43-18-16-25-29(34(43)49)44(41-30(25)35(36,37)38)28-14-13-24(50-3)19-26(28)31(46)40-27(20-45)32(47)39-17-15-21-7-5-4-6-8-21/h4-14,19,27,45H,15-18,20H2,1-3H3,(H,39,47)(H,40,46)/t27-/m0/s1
InChIKeyKXMVHPCENGAIKN-MHZLTWQESA-N
XLogP3.25
TPSA146.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.70
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-[(2S)-3-hydroxy-1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-[(2S)-3-hydroxy-1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-methoxybenzamide?
The IUPAC name of 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-[(2S)-3-hydroxy-1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-methoxybenzamide (CID 59730516) is 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-[(2S)-3-hydroxy-1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-methoxybenzamide.
What is the SMILES notation for 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-[(2S)-3-hydroxy-1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-methoxybenzamide?
The canonical SMILES for 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-[(2S)-3-hydroxy-1-oxo-1-(2-phenylethylamino)propan-2-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](CO)C(=O)NCCc2ccccc2)c1.
What is the InChIKey of 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-[(2S)-3-hydroxy-1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-methoxybenzamide?
The InChIKey is KXMVHPCENGAIKN-MHZLTWQESA-N. The full InChI is InChI=1S/C35H35F3N6O6/c1-42(2)33(48)22-9-11-23(12-10-22)43-18-16-25-29(34(43)49)44(41-30(25)35(36,37)38)28-14-13-24(50-3)19-26(28)31(46)40-27(20-45)32(47)39-17-15-21-7-5-4-6-8-21/h4-14,19,27,45H,15-18,20H2,1-3H3,(H,39,47)(H,40,46)/t27-/m0/s1.
What are the key properties of 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-[(2S)-3-hydroxy-1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-methoxybenzamide?
2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-[(2S)-3-hydroxy-1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-methoxybenzamide has a molecular weight of 692.70 g/mol, XLogP of 3.25, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-N-[(2S)-3-hydroxy-1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-methoxybenzamide is sourced from PubChem (CID 59730516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).