5-cyclopropyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-N-isoquinolin-6-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

C27H21F4N5O2 — CID 137277207

IUPAC5-cyclopropyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-N-isoquinolin-6-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESO=C(Nc1ccc2cnccc2c1)C1=C(C2CC2)Nc2cc(CO)nn2C1c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C27H21F4N5O2/c28-21-10-16(4-6-20(21)27(29,30)31)25-23(24(14-1-2-14)34-22-11-19(13-37)35-36(22)25)26(38)33-18-5-3-17-12-32-8-7-15(17)9-18/h3-12,14,25,34,37H,1-2,13H2,(H,33,38)
InChIKeyCCDWUQYNNUTJDR-UHFFFAOYSA-N
MW523.49 g/mol
LogP5.40
Rot. Bonds5

About 5-cyclopropyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-N-isoquinolin-6-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

5-cyclopropyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-N-isoquinolin-6-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 137277207) has the molecular formula C27H21F4N5O2 and a molecular weight of 523.49 g/mol. Its IUPAC name is 5-cyclopropyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-N-isoquinolin-6-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-N-isoquinolin-6-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID137277207
Molecular FormulaC27H21F4N5O2
Molecular Weight523.49 g/mol
Exact Mass523.16
IUPAC Name5-cyclopropyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-N-isoquinolin-6-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESO=C(Nc1ccc2cnccc2c1)C1=C(C2CC2)Nc2cc(CO)nn2C1c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C27H21F4N5O2/c28-21-10-16(4-6-20(21)27(29,30)31)25-23(24(14-1-2-14)34-22-11-19(13-37)35-36(22)25)26(38)33-18-5-3-17-12-32-8-7-15(17)9-18/h3-12,14,25,34,37H,1-2,13H2,(H,33,38)
InChIKeyCCDWUQYNNUTJDR-UHFFFAOYSA-N
XLogP5.40
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-N-isoquinolin-6-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 5-cyclopropyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-N-isoquinolin-6-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 137277207) is 5-cyclopropyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-N-isoquinolin-6-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-cyclopropyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-N-isoquinolin-6-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 5-cyclopropyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-N-isoquinolin-6-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is O=C(Nc1ccc2cnccc2c1)C1=C(C2CC2)Nc2cc(CO)nn2C1c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 5-cyclopropyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-N-isoquinolin-6-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is CCDWUQYNNUTJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O2/c28-21-10-16(4-6-20(21)27(29,30)31)25-23(24(14-1-2-14)34-22-11-19(13-37)35-36(22)25)26(38)33-18-5-3-17-12-32-8-7-15(17)9-18/h3-12,14,25,34,37H,1-2,13H2,(H,33,38).
What are the key properties of 5-cyclopropyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-N-isoquinolin-6-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
5-cyclopropyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-N-isoquinolin-6-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 523.49 g/mol, XLogP of 5.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-N-isoquinolin-6-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 137277207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).