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

C32H27F3N10O3 — CID 135452995

IUPAC1-[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
SMILESNc1nnc(-c2cccc(-n3nc(C(F)(F)F)c4[nH]c(=O)n(C(=O)Nc5ccc(-c6ccccc6CN6CCCC6)cc5)c(=O)c43)c2)[nH]1
InChIInChI=1S/C32H27F3N10O3/c33-32(34,35)26-24-25(45(42-26)22-8-5-7-19(16-22)27-39-29(36)41-40-27)28(46)44(31(48)38-24)30(47)37-21-12-10-18(11-13-21)23-9-2-1-6-20(23)17-43-14-3-4-15-43/h1-2,5-13,16H,3-4,14-15,17H2,(H,37,47)(H,38,48)(H3,36,39,40,41)
InChIKeyHIFUKCINBIJEHE-UHFFFAOYSA-N
MW656.63 g/mol
LogP4.60
Rot. Bonds6

About 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

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 (PubChem CID 135452995) has the molecular formula C32H27F3N10O3 and a molecular weight of 656.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID135452995
Molecular FormulaC32H27F3N10O3
Molecular Weight656.63 g/mol
Exact Mass656.22
IUPAC Name1-[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
SMILESNc1nnc(-c2cccc(-n3nc(C(F)(F)F)c4[nH]c(=O)n(C(=O)Nc5ccc(-c6ccccc6CN6CCCC6)cc5)c(=O)c43)c2)[nH]1
InChIInChI=1S/C32H27F3N10O3/c33-32(34,35)26-24-25(45(42-26)22-8-5-7-19(16-22)27-39-29(36)41-40-27)28(46)44(31(48)38-24)30(47)37-21-12-10-18(11-13-21)23-9-2-1-6-20(23)17-43-14-3-4-15-43/h1-2,5-13,16H,3-4,14-15,17H2,(H,37,47)(H,38,48)(H3,36,39,40,41)
InChIKeyHIFUKCINBIJEHE-UHFFFAOYSA-N
XLogP4.60
TPSA172.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.63
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-5,7-dioxo-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
CID 10145265
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
3-[6-[4-[2-(diethylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
CID 10187890
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
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
3-[6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide
CID 18754024
1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[4,5-d]pyrimidin-7-one
CID 23646315
N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-2-pyrrolidin-1-ylacetamide
CID 69405167

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nnc(-c2cccc(-n3nc(C(F)(F)F)c4[nH]c(=O)n(C(=O)Nc5ccc(-c6ccccc6CN6CCCC6)cc5)c(=O)c43)c2)[nH]1.
What is the InChIKey of 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?
The InChIKey is HIFUKCINBIJEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N10O3/c33-32(34,35)26-24-25(45(42-26)22-8-5-7-19(16-22)27-39-29(36)41-40-27)28(46)44(31(48)38-24)30(47)37-21-12-10-18(11-13-21)23-9-2-1-6-20(23)17-43-14-3-4-15-43/h1-2,5-13,16H,3-4,14-15,17H2,(H,37,47)(H,38,48)(H3,36,39,40,41).
What are the key properties of 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?
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 has a molecular weight of 656.63 g/mol, XLogP of 4.60, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135452995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).