1-[5-(4-chloro-3,5-difluorophenyl)-2-(1-methylpyrrolo[2,3-c]pyridin-5-yl)-1,3-oxazol-4-yl]-4-cyclopropylpyrimidin-2-one

C24H16ClF2N5O2 — CID 177328759

About 1-[5-(4-chloro-3,5-difluorophenyl)-2-(1-methylpyrrolo[2,3-c]pyridin-5-yl)-1,3-oxazol-4-yl]-4-cyclopropylpyrimidin-2-one

1-[5-(4-chloro-3,5-difluorophenyl)-2-(1-methylpyrrolo[2,3-c]pyridin-5-yl)-1,3-oxazol-4-yl]-4-cyclopropylpyrimidin-2-one (PubChem CID 177328759) has the molecular formula C24H16ClF2N5O2 and a molecular weight of 479.87 g/mol. Its IUPAC name is 1-[5-(4-chloro-3,5-difluorophenyl)-2-(1-methylpyrrolo[2,3-c]pyridin-5-yl)-1,3-oxazol-4-yl]-4-cyclopropylpyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[5-(4-chloro-3,5-difluorophenyl)-2-(1-methylpyrrolo[2,3-c]pyridin-5-yl)-1,3-oxazol-4-yl]-4-cyclopropylpyrimidin-2-one
• PubChem CID: 177328759
• Molecular Formula: C24H16ClF2N5O2
• Molecular Weight: 479.87 g/mol
• Exact Mass: 479.10
• IUPAC Name: 1-[5-(4-chloro-3,5-difluorophenyl)-2-(1-methylpyrrolo[2,3-c]pyridin-5-yl)-1,3-oxazol-4-yl]-4-cyclopropylpyrimidin-2-one
• SMILES: Cn1ccc2cc(-c3nc(-n4ccc(C5CC5)nc4=O)c(-c4cc(F)c(Cl)c(F)c4)o3)ncc21
• InChI: InChI=1S/C24H16ClF2N5O2/c1-31-6-4-13-10-18(28-11-19(13)31)23-30-22(32-7-5-17(12-2-3-12)29-24(32)33)21(34-23)14-8-15(26)20(25)16(27)9-14/h4-12H,2-3H2,1H3
• InChIKey: WGKBSJGHVWLZRR-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 78.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.87
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-3,5-difluorophenyl)-2-(1-methylpyrrolo[2,3-c]pyridin-5-yl)-1,3-oxazol-4-yl]-4-cyclopropylpyrimidin-2-one?

The IUPAC name of 1-[5-(4-chloro-3,5-difluorophenyl)-2-(1-methylpyrrolo[2,3-c]pyridin-5-yl)-1,3-oxazol-4-yl]-4-cyclopropylpyrimidin-2-one (CID 177328759) is 1-[5-(4-chloro-3,5-difluorophenyl)-2-(1-methylpyrrolo[2,3-c]pyridin-5-yl)-1,3-oxazol-4-yl]-4-cyclopropylpyrimidin-2-one.

What is the SMILES notation for 1-[5-(4-chloro-3,5-difluorophenyl)-2-(1-methylpyrrolo[2,3-c]pyridin-5-yl)-1,3-oxazol-4-yl]-4-cyclopropylpyrimidin-2-one?

The canonical SMILES for 1-[5-(4-chloro-3,5-difluorophenyl)-2-(1-methylpyrrolo[2,3-c]pyridin-5-yl)-1,3-oxazol-4-yl]-4-cyclopropylpyrimidin-2-one is Cn1ccc2cc(-c3nc(-n4ccc(C5CC5)nc4=O)c(-c4cc(F)c(Cl)c(F)c4)o3)ncc21.

What is the InChIKey of 1-[5-(4-chloro-3,5-difluorophenyl)-2-(1-methylpyrrolo[2,3-c]pyridin-5-yl)-1,3-oxazol-4-yl]-4-cyclopropylpyrimidin-2-one?

The InChIKey is WGKBSJGHVWLZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF2N5O2/c1-31-6-4-13-10-18(28-11-19(13)31)23-30-22(32-7-5-17(12-2-3-12)29-24(32)33)21(34-23)14-8-15(26)20(25)16(27)9-14/h4-12H,2-3H2,1H3.

What are the key properties of 1-[5-(4-chloro-3,5-difluorophenyl)-2-(1-methylpyrrolo[2,3-c]pyridin-5-yl)-1,3-oxazol-4-yl]-4-cyclopropylpyrimidin-2-one?

1-[5-(4-chloro-3,5-difluorophenyl)-2-(1-methylpyrrolo[2,3-c]pyridin-5-yl)-1,3-oxazol-4-yl]-4-cyclopropylpyrimidin-2-one has a molecular weight of 479.87 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-chloro-3,5-difluorophenyl)-2-(1-methylpyrrolo[2,3-c]pyridin-5-yl)-1,3-oxazol-4-yl]-4-cyclopropylpyrimidin-2-one is sourced from PubChem (CID 177328759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).