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

C25H18F4N6O3 — CID 137277242

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

[3-carbamoyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isoquinolin-6-yl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate (PubChem CID 137277242) has the molecular formula C25H18F4N6O3 and a molecular weight of 526.45 g/mol. Its IUPAC name is [3-carbamoyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isoquinolin-6-yl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate.

Molecular Properties

• Compound Name: [3-carbamoyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isoquinolin-6-yl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate
• PubChem CID: 137277242
• Molecular Formula: C25H18F4N6O3
• Molecular Weight: 526.45 g/mol
• Exact Mass: 526.14
• IUPAC Name: [3-carbamoyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isoquinolin-6-yl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate
• SMILES: CC1=C(c2ccc3cnccc3c2)C(c2ccc(C(F)(F)F)c(F)c2)n2nc(OC(N)=O)c(C(N)=O)c2N1
• InChI: InChI=1S/C25H18F4N6O3/c1-11-18(13-2-3-15-10-32-7-6-12(15)8-13)20(14-4-5-16(17(26)9-14)25(27,28)29)35-22(33-11)19(21(30)36)23(34-35)38-24(31)37/h2-10,20,33H,1H3,(H2,30,36)(H2,31,37)
• InChIKey: QXIRKVBWLWIEMF-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 138.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.45
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-carbamoyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isoquinolin-6-yl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate?

The IUPAC name of [3-carbamoyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isoquinolin-6-yl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate (CID 137277242) is [3-carbamoyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isoquinolin-6-yl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate.

What is the SMILES notation for [3-carbamoyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isoquinolin-6-yl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate?

The canonical SMILES for [3-carbamoyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isoquinolin-6-yl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate is CC1=C(c2ccc3cnccc3c2)C(c2ccc(C(F)(F)F)c(F)c2)n2nc(OC(N)=O)c(C(N)=O)c2N1.

What is the InChIKey of [3-carbamoyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isoquinolin-6-yl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate?

The InChIKey is QXIRKVBWLWIEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N6O3/c1-11-18(13-2-3-15-10-32-7-6-12(15)8-13)20(14-4-5-16(17(26)9-14)25(27,28)29)35-22(33-11)19(21(30)36)23(34-35)38-24(31)37/h2-10,20,33H,1H3,(H2,30,36)(H2,31,37).

What are the key properties of [3-carbamoyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isoquinolin-6-yl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate?

[3-carbamoyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isoquinolin-6-yl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate has a molecular weight of 526.45 g/mol, XLogP of 4.59, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-carbamoyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isoquinolin-6-yl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-2-yl] carbamate is sourced from PubChem (CID 137277242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).