7-[3-fluoro-4-(trifluoromethyl)phenyl]-N-isoquinolin-6-yl-5-methyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

C32H29F4N7O2 — CID 137277175

IUPAC7-[3-fluoro-4-(trifluoromethyl)phenyl]-N-isoquinolin-6-yl-5-methyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc3cnccc3c2)C(c2ccc(C(F)(F)F)c(F)c2)n2nc(C(=O)N3CC4CN(C)CC4C3)cc2N1
InChIInChI=1S/C32H29F4N7O2/c1-17-28(30(44)39-23-5-3-20-12-37-8-7-18(20)9-23)29(19-4-6-24(25(33)10-19)32(34,35)36)43-27(38-17)11-26(40-43)31(45)42-15-21-13-41(2)14-22(21)16-42/h3-12,21-22,29,38H,13-16H2,1-2H3,(H,39,44)
InChIKeyMLJNHESRWHRRME-UHFFFAOYSA-N
MW619.62 g/mol
LogP5.15
Rot. Bonds4

About 7-[3-fluoro-4-(trifluoromethyl)phenyl]-N-isoquinolin-6-yl-5-methyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

7-[3-fluoro-4-(trifluoromethyl)phenyl]-N-isoquinolin-6-yl-5-methyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 137277175) has the molecular formula C32H29F4N7O2 and a molecular weight of 619.62 g/mol. Its IUPAC name is 7-[3-fluoro-4-(trifluoromethyl)phenyl]-N-isoquinolin-6-yl-5-methyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-[3-fluoro-4-(trifluoromethyl)phenyl]-N-isoquinolin-6-yl-5-methyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID137277175
Molecular FormulaC32H29F4N7O2
Molecular Weight619.62 g/mol
Exact Mass619.23
IUPAC Name7-[3-fluoro-4-(trifluoromethyl)phenyl]-N-isoquinolin-6-yl-5-methyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc3cnccc3c2)C(c2ccc(C(F)(F)F)c(F)c2)n2nc(C(=O)N3CC4CN(C)CC4C3)cc2N1
InChIInChI=1S/C32H29F4N7O2/c1-17-28(30(44)39-23-5-3-20-12-37-8-7-18(20)9-23)29(19-4-6-24(25(33)10-19)32(34,35)36)43-27(38-17)11-26(40-43)31(45)42-15-21-13-41(2)14-22(21)16-42/h3-12,21-22,29,38H,13-16H2,1-2H3,(H,39,44)
InChIKeyMLJNHESRWHRRME-UHFFFAOYSA-N
XLogP5.15
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.62
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[3-fluoro-4-(trifluoromethyl)phenyl]-N-isoquinolin-6-yl-5-methyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-[3-fluoro-4-(trifluoromethyl)phenyl]-N-isoquinolin-6-yl-5-methyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 137277175) is 7-[3-fluoro-4-(trifluoromethyl)phenyl]-N-isoquinolin-6-yl-5-methyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-[3-fluoro-4-(trifluoromethyl)phenyl]-N-isoquinolin-6-yl-5-methyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-[3-fluoro-4-(trifluoromethyl)phenyl]-N-isoquinolin-6-yl-5-methyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc3cnccc3c2)C(c2ccc(C(F)(F)F)c(F)c2)n2nc(C(=O)N3CC4CN(C)CC4C3)cc2N1.
What is the InChIKey of 7-[3-fluoro-4-(trifluoromethyl)phenyl]-N-isoquinolin-6-yl-5-methyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is MLJNHESRWHRRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4N7O2/c1-17-28(30(44)39-23-5-3-20-12-37-8-7-18(20)9-23)29(19-4-6-24(25(33)10-19)32(34,35)36)43-27(38-17)11-26(40-43)31(45)42-15-21-13-41(2)14-22(21)16-42/h3-12,21-22,29,38H,13-16H2,1-2H3,(H,39,44).
What are the key properties of 7-[3-fluoro-4-(trifluoromethyl)phenyl]-N-isoquinolin-6-yl-5-methyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
7-[3-fluoro-4-(trifluoromethyl)phenyl]-N-isoquinolin-6-yl-5-methyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 619.62 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-fluoro-4-(trifluoromethyl)phenyl]-N-isoquinolin-6-yl-5-methyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 137277175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).