[6-(6-chlorospiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-1-yl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]methanol

C16H15ClF2N4O — CID 170640951

About [6-(6-chlorospiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-1-yl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]methanol

[6-(6-chlorospiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-1-yl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]methanol (PubChem CID 170640951) has the molecular formula C16H15ClF2N4O and a molecular weight of 352.77 g/mol. Its IUPAC name is [6-(6-chlorospiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-1-yl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]methanol.

Molecular Properties

• Compound Name: [6-(6-chlorospiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-1-yl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]methanol
• PubChem CID: 170640951
• Molecular Formula: C16H15ClF2N4O
• Molecular Weight: 352.77 g/mol
• Exact Mass: 352.09
• IUPAC Name: [6-(6-chlorospiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-1-yl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]methanol
• SMILES: CC(F)(F)c1nc(CO)cc(N2CC3(CC3)c3cnc(Cl)cc32)n1
• InChI: InChI=1S/C16H15ClF2N4O/c1-15(18,19)14-21-9(7-24)4-13(22-14)23-8-16(2-3-16)10-6-20-12(17)5-11(10)23/h4-6,24H,2-3,7-8H2,1H3
• InChIKey: MHNYUESJXBNRQZ-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 62.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.77
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(6-chlorospiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-1-yl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]methanol?

The IUPAC name of [6-(6-chlorospiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-1-yl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]methanol (CID 170640951) is [6-(6-chlorospiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-1-yl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]methanol.

What is the SMILES notation for [6-(6-chlorospiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-1-yl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]methanol?

The canonical SMILES for [6-(6-chlorospiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-1-yl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]methanol is CC(F)(F)c1nc(CO)cc(N2CC3(CC3)c3cnc(Cl)cc32)n1.

What is the InChIKey of [6-(6-chlorospiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-1-yl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]methanol?

The InChIKey is MHNYUESJXBNRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N4O/c1-15(18,19)14-21-9(7-24)4-13(22-14)23-8-16(2-3-16)10-6-20-12(17)5-11(10)23/h4-6,24H,2-3,7-8H2,1H3.

What are the key properties of [6-(6-chlorospiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-1-yl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]methanol?

[6-(6-chlorospiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-1-yl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]methanol has a molecular weight of 352.77 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(6-chlorospiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-1-yl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]methanol is sourced from PubChem (CID 170640951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).