[7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate

C25H18F4N6O3 — CID 137277241

IUPAC[7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate
SMILESCC1=C(C(=O)Nc2ccc3cnccc3c2)C(c2ccc(C(F)(F)F)c(F)c2)n2nc(OC(N)=O)cc2N1
InChIInChI=1S/C25H18F4N6O3/c1-12-21(23(36)33-16-4-2-15-11-31-7-6-13(15)8-16)22(14-3-5-17(18(26)9-14)25(27,28)29)35-19(32-12)10-20(34-35)38-24(30)37/h2-11,22,32H,1H3,(H2,30,37)(H,33,36)
InChIKeyUHIXREUCUUQIJJ-UHFFFAOYSA-N
MW526.45 g/mol
LogP4.97
Rot. Bonds4

About [7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate

[7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate (PubChem CID 137277241) has the molecular formula C25H18F4N6O3 and a molecular weight of 526.45 g/mol. Its IUPAC name is [7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate.

Molecular Properties

Compound Name[7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate
PubChem CID137277241
Molecular FormulaC25H18F4N6O3
Molecular Weight526.45 g/mol
Exact Mass526.14
IUPAC Name[7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate
SMILESCC1=C(C(=O)Nc2ccc3cnccc3c2)C(c2ccc(C(F)(F)F)c(F)c2)n2nc(OC(N)=O)cc2N1
InChIInChI=1S/C25H18F4N6O3/c1-12-21(23(36)33-16-4-2-15-11-31-7-6-13(15)8-16)22(14-3-5-17(18(26)9-14)25(27,28)29)35-19(32-12)10-20(34-35)38-24(30)37/h2-11,22,32H,1H3,(H2,30,37)(H,33,36)
InChIKeyUHIXREUCUUQIJJ-UHFFFAOYSA-N
XLogP4.97
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.45
LogP ≤ 54.97
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-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate?
The IUPAC name of [7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate (CID 137277241) is [7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate.
What is the SMILES notation for [7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate?
The canonical SMILES for [7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate is CC1=C(C(=O)Nc2ccc3cnccc3c2)C(c2ccc(C(F)(F)F)c(F)c2)n2nc(OC(N)=O)cc2N1.
What is the InChIKey of [7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate?
The InChIKey is UHIXREUCUUQIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N6O3/c1-12-21(23(36)33-16-4-2-15-11-31-7-6-13(15)8-16)22(14-3-5-17(18(26)9-14)25(27,28)29)35-19(32-12)10-20(34-35)38-24(30)37/h2-11,22,32H,1H3,(H2,30,37)(H,33,36).
What are the key properties of [7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate?
[7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate has a molecular weight of 526.45 g/mol, XLogP of 4.97, 4 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-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate is sourced from PubChem (CID 137277241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).