8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-fluoropyrazolo[1,5-a]pyridin-3-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one

C27H26ClFN4O3 — CID 78319426

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-fluoropyrazolo[1,5-a]pyridin-3-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-fluoropyrazolo[1,5-a]pyridin-3-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 78319426) has the molecular formula C27H26ClFN4O3 and a molecular weight of 508.98 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-fluoropyrazolo[1,5-a]pyridin-3-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-fluoropyrazolo[1,5-a]pyridin-3-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
• PubChem CID: 78319426
• Molecular Formula: C27H26ClFN4O3
• Molecular Weight: 508.98 g/mol
• Exact Mass: 508.17
• IUPAC Name: 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-fluoropyrazolo[1,5-a]pyridin-3-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
• SMILES: Cc1cc(C)c(CN2CCc3c(-c4cnn5cccc(F)c45)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
• InChI: InChI=1S/C27H26ClFN4O3/c1-14(2)36-22-11-18(19-12-30-33-8-5-6-21(29)25(19)33)17-7-9-32(27(35)23(17)24(22)28)13-20-15(3)10-16(4)31-26(20)34/h5-6,8,10-12,14H,7,9,13H2,1-4H3,(H,31,34)
• InChIKey: XQFOABHULAGDAQ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.98
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-fluoropyrazolo[1,5-a]pyridin-3-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-fluoropyrazolo[1,5-a]pyridin-3-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (CID 78319426) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-fluoropyrazolo[1,5-a]pyridin-3-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-fluoropyrazolo[1,5-a]pyridin-3-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-fluoropyrazolo[1,5-a]pyridin-3-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(-c4cnn5cccc(F)c45)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1.

What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-fluoropyrazolo[1,5-a]pyridin-3-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?

The InChIKey is XQFOABHULAGDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O3/c1-14(2)36-22-11-18(19-12-30-33-8-5-6-21(29)25(19)33)17-7-9-32(27(35)23(17)24(22)28)13-20-15(3)10-16(4)31-26(20)34/h5-6,8,10-12,14H,7,9,13H2,1-4H3,(H,31,34).

What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-fluoropyrazolo[1,5-a]pyridin-3-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-fluoropyrazolo[1,5-a]pyridin-3-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 508.98 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-fluoropyrazolo[1,5-a]pyridin-3-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 78319426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).