7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-5-methyl-2-N-(2-piperidin-1-ylethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide

C32H31F4N7O2 — CID 137277178

IUPAC7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-5-methyl-2-N-(2-piperidin-1-ylethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccc3cnccc3c2)C(c2ccc(C(F)(F)F)c(F)c2)n2nc(C(=O)NCCN3CCCCC3)cc2N1
InChIInChI=1S/C32H31F4N7O2/c1-19-28(31(45)40-23-7-5-22-18-37-10-9-20(22)15-23)29(21-6-8-24(25(33)16-21)32(34,35)36)43-27(39-19)17-26(41-43)30(44)38-11-14-42-12-3-2-4-13-42/h5-10,15-18,29,39H,2-4,11-14H2,1H3,(H,38,44)(H,40,45)
InChIKeySXMHJWSDUZXLIK-UHFFFAOYSA-N
MW621.64 g/mol
LogP5.73
Rot. Bonds7

About 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-5-methyl-2-N-(2-piperidin-1-ylethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide

7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-5-methyl-2-N-(2-piperidin-1-ylethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide (PubChem CID 137277178) has the molecular formula C32H31F4N7O2 and a molecular weight of 621.64 g/mol. Its IUPAC name is 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-5-methyl-2-N-(2-piperidin-1-ylethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide.

Molecular Properties

Compound Name7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-5-methyl-2-N-(2-piperidin-1-ylethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide
PubChem CID137277178
Molecular FormulaC32H31F4N7O2
Molecular Weight621.64 g/mol
Exact Mass621.25
IUPAC Name7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-5-methyl-2-N-(2-piperidin-1-ylethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccc3cnccc3c2)C(c2ccc(C(F)(F)F)c(F)c2)n2nc(C(=O)NCCN3CCCCC3)cc2N1
InChIInChI=1S/C32H31F4N7O2/c1-19-28(31(45)40-23-7-5-22-18-37-10-9-20(22)15-23)29(21-6-8-24(25(33)16-21)32(34,35)36)43-27(39-19)17-26(41-43)30(44)38-11-14-42-12-3-2-4-13-42/h5-10,15-18,29,39H,2-4,11-14H2,1H3,(H,38,44)(H,40,45)
InChIKeySXMHJWSDUZXLIK-UHFFFAOYSA-N
XLogP5.73
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.64
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-5-methyl-2-N-(2-piperidin-1-ylethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide?
The IUPAC name of 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-5-methyl-2-N-(2-piperidin-1-ylethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide (CID 137277178) is 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-5-methyl-2-N-(2-piperidin-1-ylethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide.
What is the SMILES notation for 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-5-methyl-2-N-(2-piperidin-1-ylethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide?
The canonical SMILES for 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-5-methyl-2-N-(2-piperidin-1-ylethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide is CC1=C(C(=O)Nc2ccc3cnccc3c2)C(c2ccc(C(F)(F)F)c(F)c2)n2nc(C(=O)NCCN3CCCCC3)cc2N1.
What is the InChIKey of 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-5-methyl-2-N-(2-piperidin-1-ylethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide?
The InChIKey is SXMHJWSDUZXLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4N7O2/c1-19-28(31(45)40-23-7-5-22-18-37-10-9-20(22)15-23)29(21-6-8-24(25(33)16-21)32(34,35)36)43-27(39-19)17-26(41-43)30(44)38-11-14-42-12-3-2-4-13-42/h5-10,15-18,29,39H,2-4,11-14H2,1H3,(H,38,44)(H,40,45).
What are the key properties of 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-5-methyl-2-N-(2-piperidin-1-ylethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide?
7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-5-methyl-2-N-(2-piperidin-1-ylethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide has a molecular weight of 621.64 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-5-methyl-2-N-(2-piperidin-1-ylethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide is sourced from PubChem (CID 137277178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).