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

C31H28F3N5O5 — CID 58630079

IUPAC2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)Nc2ccccc2OC)c1
InChIInChI=1S/C31H28F3N5O5/c1-37(2)29(41)18-9-11-19(12-10-18)38-16-15-21-26(30(38)42)39(36-27(21)31(32,33)34)24-14-13-20(43-3)17-22(24)28(40)35-23-7-5-6-8-25(23)44-4/h5-14,17H,15-16H2,1-4H3,(H,35,40)
InChIKeyHNAOELTWCUUPAI-UHFFFAOYSA-N
MW607.59 g/mol
LogP5.07
Rot. Bonds7

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

2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-(2-methoxyphenyl)benzamide (PubChem CID 58630079) has the molecular formula C31H28F3N5O5 and a molecular weight of 607.59 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-(2-methoxyphenyl)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-(2-methoxyphenyl)benzamide
PubChem CID58630079
Molecular FormulaC31H28F3N5O5
Molecular Weight607.59 g/mol
Exact Mass607.20
IUPAC Name2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)Nc2ccccc2OC)c1
InChIInChI=1S/C31H28F3N5O5/c1-37(2)29(41)18-9-11-19(12-10-18)38-16-15-21-26(30(38)42)39(36-27(21)31(32,33)34)24-14-13-20(43-3)17-22(24)28(40)35-23-7-5-6-8-25(23)44-4/h5-14,17H,15-16H2,1-4H3,(H,35,40)
InChIKeyHNAOELTWCUUPAI-UHFFFAOYSA-N
XLogP5.07
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(2-methoxyphenyl)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-(2-methoxyphenyl)benzamide (CID 58630079) is 2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-(2-methoxyphenyl)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-(2-methoxyphenyl)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-(2-methoxyphenyl)benzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)Nc2ccccc2OC)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-(2-methoxyphenyl)benzamide?
The InChIKey is HNAOELTWCUUPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O5/c1-37(2)29(41)18-9-11-19(12-10-18)38-16-15-21-26(30(38)42)39(36-27(21)31(32,33)34)24-14-13-20(43-3)17-22(24)28(40)35-23-7-5-6-8-25(23)44-4/h5-14,17H,15-16H2,1-4H3,(H,35,40).
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-(2-methoxyphenyl)benzamide?
2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-(2-methoxyphenyl)benzamide has a molecular weight of 607.59 g/mol, XLogP of 5.07, 7 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-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 58630079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).