5-(5-chloro-2-pyridinyl)-5-cyclopropyl-4-fluoro-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C24H18ClF4N7O — CID 135215444

About 5-(5-chloro-2-pyridinyl)-5-cyclopropyl-4-fluoro-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

5-(5-chloro-2-pyridinyl)-5-cyclopropyl-4-fluoro-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 135215444) has the molecular formula C24H18ClF4N7O and a molecular weight of 531.90 g/mol. Its IUPAC name is 5-(5-chloro-2-pyridinyl)-5-cyclopropyl-4-fluoro-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-(5-chloro-2-pyridinyl)-5-cyclopropyl-4-fluoro-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 135215444
• Molecular Formula: C24H18ClF4N7O
• Molecular Weight: 531.90 g/mol
• Exact Mass: 531.12
• IUPAC Name: 5-(5-chloro-2-pyridinyl)-5-cyclopropyl-4-fluoro-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: O=C1Nc2nc(-c3cn4ccnc4c(CCCC(F)(F)F)n3)nc(F)c2C1(c1ccc(Cl)cn1)C1CC1
• InChI: InChI=1S/C24H18ClF4N7O/c25-13-5-6-16(31-10-13)24(12-3-4-12)17-18(26)33-19(34-20(17)35-22(24)37)15-11-36-9-8-30-21(36)14(32-15)2-1-7-23(27,28)29/h5-6,8-12H,1-4,7H2,(H,33,34,35,37)
• InChIKey: VJDUYRKXNIAJGI-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 97.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.90
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-pyridinyl)-5-cyclopropyl-4-fluoro-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 5-(5-chloro-2-pyridinyl)-5-cyclopropyl-4-fluoro-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 135215444) is 5-(5-chloro-2-pyridinyl)-5-cyclopropyl-4-fluoro-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 5-(5-chloro-2-pyridinyl)-5-cyclopropyl-4-fluoro-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 5-(5-chloro-2-pyridinyl)-5-cyclopropyl-4-fluoro-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is O=C1Nc2nc(-c3cn4ccnc4c(CCCC(F)(F)F)n3)nc(F)c2C1(c1ccc(Cl)cn1)C1CC1.

What is the InChIKey of 5-(5-chloro-2-pyridinyl)-5-cyclopropyl-4-fluoro-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is VJDUYRKXNIAJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF4N7O/c25-13-5-6-16(31-10-13)24(12-3-4-12)17-18(26)33-19(34-20(17)35-22(24)37)15-11-36-9-8-30-21(36)14(32-15)2-1-7-23(27,28)29/h5-6,8-12H,1-4,7H2,(H,33,34,35,37).

What are the key properties of 5-(5-chloro-2-pyridinyl)-5-cyclopropyl-4-fluoro-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

5-(5-chloro-2-pyridinyl)-5-cyclopropyl-4-fluoro-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 531.90 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chloro-2-pyridinyl)-5-cyclopropyl-4-fluoro-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 135215444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).