2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide

C33H32F3N5O5 — CID 58630072

IUPAC2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide
SMILESCOc1cccc([C@H](C)NC(=O)c2cc(OC)ccc2-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c1
InChIInChI=1S/C33H32F3N5O5/c1-19(21-7-6-8-23(17-21)45-4)37-30(42)26-18-24(46-5)13-14-27(26)41-28-25(29(38-41)33(34,35)36)15-16-40(32(28)44)22-11-9-20(10-12-22)31(43)39(2)3/h6-14,17-19H,15-16H2,1-5H3,(H,37,42)/t19-/m0/s1
InChIKeyXXEYVIXKVQVIAY-IBGZPJMESA-N
MW635.64 g/mol
LogP5.30
Rot. Bonds8

About 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide

2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide (PubChem CID 58630072) has the molecular formula C33H32F3N5O5 and a molecular weight of 635.64 g/mol. Its IUPAC name is 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide
PubChem CID58630072
Molecular FormulaC33H32F3N5O5
Molecular Weight635.64 g/mol
Exact Mass635.24
IUPAC Name2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide
SMILESCOc1cccc([C@H](C)NC(=O)c2cc(OC)ccc2-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c1
InChIInChI=1S/C33H32F3N5O5/c1-19(21-7-6-8-23(17-21)45-4)37-30(42)26-18-24(46-5)13-14-27(26)41-28-25(29(38-41)33(34,35)36)15-16-40(32(28)44)22-11-9-20(10-12-22)31(43)39(2)3/h6-14,17-19H,15-16H2,1-5H3,(H,37,42)/t19-/m0/s1
InChIKeyXXEYVIXKVQVIAY-IBGZPJMESA-N
XLogP5.30
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.64
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide 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]-5-methoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide?
The IUPAC name of 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide (CID 58630072) is 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide?
The canonical SMILES for 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide is COc1cccc([C@H](C)NC(=O)c2cc(OC)ccc2-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c1.
What is the InChIKey of 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide?
The InChIKey is XXEYVIXKVQVIAY-IBGZPJMESA-N. The full InChI is InChI=1S/C33H32F3N5O5/c1-19(21-7-6-8-23(17-21)45-4)37-30(42)26-18-24(46-5)13-14-27(26)41-28-25(29(38-41)33(34,35)36)15-16-40(32(28)44)22-11-9-20(10-12-22)31(43)39(2)3/h6-14,17-19H,15-16H2,1-5H3,(H,37,42)/t19-/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]-5-methoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide?
2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide has a molecular weight of 635.64 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]-5-methoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 58630072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).