5,7-dioxo-1-[3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide

C32H26F3N9O4 — CID 10168540

IUPAC5,7-dioxo-1-[3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2CN2CCCC2)cc1)n1c(=O)[nH]c2c(C(F)(F)F)nn(-c3cccc(-c4nc(=O)[nH][nH]4)c3)c2c1=O
InChIInChI=1S/C32H26F3N9O4/c33-32(34,35)26-24-25(44(41-26)22-8-5-7-19(16-22)27-38-29(46)40-39-27)28(45)43(31(48)37-24)30(47)36-21-12-10-18(11-13-21)23-9-2-1-6-20(23)17-42-14-3-4-15-42/h1-2,5-13,16H,3-4,14-15,17H2,(H,36,47)(H,37,48)(H2,38,39,40,46)
InChIKeyKJBAZAFQFKAPBA-UHFFFAOYSA-N
MW657.61 g/mol
LogP4.32
Rot. Bonds6

About 5,7-dioxo-1-[3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide

5,7-dioxo-1-[3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide (PubChem CID 10168540) has the molecular formula C32H26F3N9O4 and a molecular weight of 657.61 g/mol. Its IUPAC name is 5,7-dioxo-1-[3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5,7-dioxo-1-[3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
PubChem CID10168540
Molecular FormulaC32H26F3N9O4
Molecular Weight657.61 g/mol
Exact Mass657.21
IUPAC Name5,7-dioxo-1-[3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2CN2CCCC2)cc1)n1c(=O)[nH]c2c(C(F)(F)F)nn(-c3cccc(-c4nc(=O)[nH][nH]4)c3)c2c1=O
InChIInChI=1S/C32H26F3N9O4/c33-32(34,35)26-24-25(44(41-26)22-8-5-7-19(16-22)27-38-29(46)40-39-27)28(45)43(31(48)37-24)30(47)36-21-12-10-18(11-13-21)23-9-2-1-6-20(23)17-42-14-3-4-15-42/h1-2,5-13,16H,3-4,14-15,17H2,(H,36,47)(H,37,48)(H2,38,39,40,46)
InChIKeyKJBAZAFQFKAPBA-UHFFFAOYSA-N
XLogP4.32
TPSA166.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.61
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5,7-dioxo-1-[3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-5,7-dioxo-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
CID 135452995
N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
CID 135530679
N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
CID 135528529
1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-7-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one;2,2,2-trifluoroacetaldehyde
CID 159568673
1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[5,4-c]pyridin-7-one
CID 73014101
1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-7-[4-[6-(pyrrolidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one
CID 142104944
N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide
CID 69405167
N-phenyl-4-[(2-pyridin-3-ylphenyl)methyl]piperazine-1-carboxamide
CID 134802336
1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 23646159
7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one
CID 18753728
N-[4-(pyrrolidin-1-ylmethyl)phenyl]-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide
CID 70853124
3-[6-[4-[2-(diethylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
CID 10187890

Frequently Asked Questions

What is the IUPAC name of 5,7-dioxo-1-[3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide?
The IUPAC name of 5,7-dioxo-1-[3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide (CID 10168540) is 5,7-dioxo-1-[3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5,7-dioxo-1-[3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5,7-dioxo-1-[3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide is O=C(Nc1ccc(-c2ccccc2CN2CCCC2)cc1)n1c(=O)[nH]c2c(C(F)(F)F)nn(-c3cccc(-c4nc(=O)[nH][nH]4)c3)c2c1=O.
What is the InChIKey of 5,7-dioxo-1-[3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide?
The InChIKey is KJBAZAFQFKAPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N9O4/c33-32(34,35)26-24-25(44(41-26)22-8-5-7-19(16-22)27-38-29(46)40-39-27)28(45)43(31(48)37-24)30(47)36-21-12-10-18(11-13-21)23-9-2-1-6-20(23)17-42-14-3-4-15-42/h1-2,5-13,16H,3-4,14-15,17H2,(H,36,47)(H,37,48)(H2,38,39,40,46).
What are the key properties of 5,7-dioxo-1-[3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide?
5,7-dioxo-1-[3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide has a molecular weight of 657.61 g/mol, XLogP of 4.32, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dioxo-1-[3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 10168540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).