1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(oxetan-3-yl)-4,7-dihydropyrazolo[1,5-a]pyridin-6-yl]-2-isoquinolin-6-ylethanone

C29H23F4N3O2 — CID 160580620

IUPAC1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(oxetan-3-yl)-4,7-dihydropyrazolo[1,5-a]pyridin-6-yl]-2-isoquinolin-6-ylethanone
SMILESCC1=C(C(=O)Cc2ccc3cnccc3c2)C(c2ccc(C(F)(F)F)c(F)c2)n2nc(C3COC3)cc2C1
InChIInChI=1S/C29H23F4N3O2/c1-16-8-22-12-25(21-14-38-15-21)35-36(22)28(19-4-5-23(24(30)11-19)29(31,32)33)27(16)26(37)10-17-2-3-20-13-34-7-6-18(20)9-17/h2-7,9,11-13,21,28H,8,10,14-15H2,1H3
InChIKeyRBSSHJQPTDFGBT-UHFFFAOYSA-N
MW521.51 g/mol
LogP5.98
Rot. Bonds5

About 1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(oxetan-3-yl)-4,7-dihydropyrazolo[1,5-a]pyridin-6-yl]-2-isoquinolin-6-ylethanone

1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(oxetan-3-yl)-4,7-dihydropyrazolo[1,5-a]pyridin-6-yl]-2-isoquinolin-6-ylethanone (PubChem CID 160580620) has the molecular formula C29H23F4N3O2 and a molecular weight of 521.51 g/mol. Its IUPAC name is 1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(oxetan-3-yl)-4,7-dihydropyrazolo[1,5-a]pyridin-6-yl]-2-isoquinolin-6-ylethanone.

Molecular Properties

Compound Name1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(oxetan-3-yl)-4,7-dihydropyrazolo[1,5-a]pyridin-6-yl]-2-isoquinolin-6-ylethanone
PubChem CID160580620
Molecular FormulaC29H23F4N3O2
Molecular Weight521.51 g/mol
Exact Mass521.17
IUPAC Name1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(oxetan-3-yl)-4,7-dihydropyrazolo[1,5-a]pyridin-6-yl]-2-isoquinolin-6-ylethanone
SMILESCC1=C(C(=O)Cc2ccc3cnccc3c2)C(c2ccc(C(F)(F)F)c(F)c2)n2nc(C3COC3)cc2C1
InChIInChI=1S/C29H23F4N3O2/c1-16-8-22-12-25(21-14-38-15-21)35-36(22)28(19-4-5-23(24(30)11-19)29(31,32)33)27(16)26(37)10-17-2-3-20-13-34-7-6-18(20)9-17/h2-7,9,11-13,21,28H,8,10,14-15H2,1H3
InChIKeyRBSSHJQPTDFGBT-UHFFFAOYSA-N
XLogP5.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.51
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(oxetan-3-yl)-4,7-dihydropyrazolo[1,5-a]pyridin-6-yl]-2-isoquinolin-6-ylethanone?
The IUPAC name of 1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(oxetan-3-yl)-4,7-dihydropyrazolo[1,5-a]pyridin-6-yl]-2-isoquinolin-6-ylethanone (CID 160580620) is 1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(oxetan-3-yl)-4,7-dihydropyrazolo[1,5-a]pyridin-6-yl]-2-isoquinolin-6-ylethanone.
What is the SMILES notation for 1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(oxetan-3-yl)-4,7-dihydropyrazolo[1,5-a]pyridin-6-yl]-2-isoquinolin-6-ylethanone?
The canonical SMILES for 1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(oxetan-3-yl)-4,7-dihydropyrazolo[1,5-a]pyridin-6-yl]-2-isoquinolin-6-ylethanone is CC1=C(C(=O)Cc2ccc3cnccc3c2)C(c2ccc(C(F)(F)F)c(F)c2)n2nc(C3COC3)cc2C1.
What is the InChIKey of 1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(oxetan-3-yl)-4,7-dihydropyrazolo[1,5-a]pyridin-6-yl]-2-isoquinolin-6-ylethanone?
The InChIKey is RBSSHJQPTDFGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N3O2/c1-16-8-22-12-25(21-14-38-15-21)35-36(22)28(19-4-5-23(24(30)11-19)29(31,32)33)27(16)26(37)10-17-2-3-20-13-34-7-6-18(20)9-17/h2-7,9,11-13,21,28H,8,10,14-15H2,1H3.
What are the key properties of 1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(oxetan-3-yl)-4,7-dihydropyrazolo[1,5-a]pyridin-6-yl]-2-isoquinolin-6-ylethanone?
1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(oxetan-3-yl)-4,7-dihydropyrazolo[1,5-a]pyridin-6-yl]-2-isoquinolin-6-ylethanone has a molecular weight of 521.51 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(oxetan-3-yl)-4,7-dihydropyrazolo[1,5-a]pyridin-6-yl]-2-isoquinolin-6-ylethanone is sourced from PubChem (CID 160580620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).