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

C33H33F4N7O2 — CID 137277130

IUPAC7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-2-N,5-dimethyl-2-N-[(1-methylpiperidin-4-yl)methyl]-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)N(C)CC3CCN(C)CC3)cc2N1
InChIInChI=1S/C33H33F4N7O2/c1-19-29(31(45)40-24-6-4-23-17-38-11-8-21(23)14-24)30(22-5-7-25(26(34)15-22)33(35,36)37)44-28(39-19)16-27(41-44)32(46)43(3)18-20-9-12-42(2)13-10-20/h4-8,11,14-17,20,30,39H,9-10,12-13,18H2,1-3H3,(H,40,45)
InChIKeyYNRJNRNZXPGPSO-UHFFFAOYSA-N
MW635.67 g/mol
LogP5.93
Rot. Bonds6

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

7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-2-N,5-dimethyl-2-N-[(1-methylpiperidin-4-yl)methyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide (PubChem CID 137277130) has the molecular formula C33H33F4N7O2 and a molecular weight of 635.67 g/mol. Its IUPAC name is 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-2-N,5-dimethyl-2-N-[(1-methylpiperidin-4-yl)methyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide.

Molecular Properties

Compound Name7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-2-N,5-dimethyl-2-N-[(1-methylpiperidin-4-yl)methyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide
PubChem CID137277130
Molecular FormulaC33H33F4N7O2
Molecular Weight635.67 g/mol
Exact Mass635.26
IUPAC Name7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-2-N,5-dimethyl-2-N-[(1-methylpiperidin-4-yl)methyl]-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)N(C)CC3CCN(C)CC3)cc2N1
InChIInChI=1S/C33H33F4N7O2/c1-19-29(31(45)40-24-6-4-23-17-38-11-8-21(23)14-24)30(22-5-7-25(26(34)15-22)33(35,36)37)44-28(39-19)16-27(41-44)32(46)43(3)18-20-9-12-42(2)13-10-20/h4-8,11,14-17,20,30,39H,9-10,12-13,18H2,1-3H3,(H,40,45)
InChIKeyYNRJNRNZXPGPSO-UHFFFAOYSA-N
XLogP5.93
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.67
LogP ≤ 55.93
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]-6-N-isoquinolin-6-yl-2-N,5-dimethyl-2-N-[(1-methylpiperidin-4-yl)methyl]-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-2-N,5-dimethyl-2-N-[(1-methylpiperidin-4-yl)methyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide (CID 137277130) is 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-2-N,5-dimethyl-2-N-[(1-methylpiperidin-4-yl)methyl]-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-2-N,5-dimethyl-2-N-[(1-methylpiperidin-4-yl)methyl]-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-2-N,5-dimethyl-2-N-[(1-methylpiperidin-4-yl)methyl]-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)N(C)CC3CCN(C)CC3)cc2N1.
What is the InChIKey of 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-2-N,5-dimethyl-2-N-[(1-methylpiperidin-4-yl)methyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide?
The InChIKey is YNRJNRNZXPGPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F4N7O2/c1-19-29(31(45)40-24-6-4-23-17-38-11-8-21(23)14-24)30(22-5-7-25(26(34)15-22)33(35,36)37)44-28(39-19)16-27(41-44)32(46)43(3)18-20-9-12-42(2)13-10-20/h4-8,11,14-17,20,30,39H,9-10,12-13,18H2,1-3H3,(H,40,45).
What are the key properties of 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-2-N,5-dimethyl-2-N-[(1-methylpiperidin-4-yl)methyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide?
7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-N-isoquinolin-6-yl-2-N,5-dimethyl-2-N-[(1-methylpiperidin-4-yl)methyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide has a molecular weight of 635.67 g/mol, XLogP of 5.93, 6 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]-6-N-isoquinolin-6-yl-2-N,5-dimethyl-2-N-[(1-methylpiperidin-4-yl)methyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-2,6-dicarboxamide is sourced from PubChem (CID 137277130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).