N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide

C31H33F3N6O4 — CID 58630123

IUPACN-(1-azabicyclo[2.2.2]octan-3-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)NC2CN3CCC2CC3)c1
InChIInChI=1S/C31H33F3N6O4/c1-37(2)29(42)19-4-6-20(7-5-19)39-15-12-22-26(30(39)43)40(36-27(22)31(32,33)34)25-9-8-21(44-3)16-23(25)28(41)35-24-17-38-13-10-18(24)11-14-38/h4-9,16,18,24H,10-15,17H2,1-3H3,(H,35,41)
InChIKeyOTYZBWUVKBVBDE-UHFFFAOYSA-N
MW610.64 g/mol
LogP3.63
Rot. Bonds6

About N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide (PubChem CID 58630123) has the molecular formula C31H33F3N6O4 and a molecular weight of 610.64 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-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-(1-azabicyclo[2.2.2]octan-3-yl)-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide
PubChem CID58630123
Molecular FormulaC31H33F3N6O4
Molecular Weight610.64 g/mol
Exact Mass610.25
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-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)NC2CN3CCC2CC3)c1
InChIInChI=1S/C31H33F3N6O4/c1-37(2)29(42)19-4-6-20(7-5-19)39-15-12-22-26(30(39)43)40(36-27(22)31(32,33)34)25-9-8-21(44-3)16-23(25)28(41)35-24-17-38-13-10-18(24)11-14-38/h4-9,16,18,24H,10-15,17H2,1-3H3,(H,35,41)
InChIKeyOTYZBWUVKBVBDE-UHFFFAOYSA-N
XLogP3.63
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.64
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-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-(1-azabicyclo[2.2.2]octan-3-yl)-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide (CID 58630123) is N-(1-azabicyclo[2.2.2]octan-3-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-(1-azabicyclo[2.2.2]octan-3-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-(1-azabicyclo[2.2.2]octan-3-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)NC2CN3CCC2CC3)c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide?
The InChIKey is OTYZBWUVKBVBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O4/c1-37(2)29(42)19-4-6-20(7-5-19)39-15-12-22-26(30(39)43)40(36-27(22)31(32,33)34)25-9-8-21(44-3)16-23(25)28(41)35-24-17-38-13-10-18(24)11-14-38/h4-9,16,18,24H,10-15,17H2,1-3H3,(H,35,41).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide?
N-(1-azabicyclo[2.2.2]octan-3-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 610.64 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-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 58630123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).