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

C18H17ClF2N4O — CID 170640826

IUPAC6-chloro-1-[2-(1,1-difluoroethyl)-6-(oxetan-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]
SMILESCC(F)(F)c1nc(C2COC2)cc(N2CC3(CC3)c3cnc(Cl)cc32)n1
InChIInChI=1S/C18H17ClF2N4O/c1-17(20,21)16-23-12(10-7-26-8-10)4-15(24-16)25-9-18(2-3-18)11-6-22-14(19)5-13(11)25/h4-6,10H,2-3,7-9H2,1H3
InChIKeyDTUGRIGIMYJDCK-UHFFFAOYSA-N
MW378.81 g/mol
LogP3.93
Rot. Bonds3

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

6-chloro-1-[2-(1,1-difluoroethyl)-6-(oxetan-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane] (PubChem CID 170640826) has the molecular formula C18H17ClF2N4O and a molecular weight of 378.81 g/mol. Its IUPAC name is 6-chloro-1-[2-(1,1-difluoroethyl)-6-(oxetan-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane].

Molecular Properties

Compound Name6-chloro-1-[2-(1,1-difluoroethyl)-6-(oxetan-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]
PubChem CID170640826
Molecular FormulaC18H17ClF2N4O
Molecular Weight378.81 g/mol
Exact Mass378.11
IUPAC Name6-chloro-1-[2-(1,1-difluoroethyl)-6-(oxetan-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]
SMILESCC(F)(F)c1nc(C2COC2)cc(N2CC3(CC3)c3cnc(Cl)cc32)n1
InChIInChI=1S/C18H17ClF2N4O/c1-17(20,21)16-23-12(10-7-26-8-10)4-15(24-16)25-9-18(2-3-18)11-6-22-14(19)5-13(11)25/h4-6,10H,2-3,7-9H2,1H3
InChIKeyDTUGRIGIMYJDCK-UHFFFAOYSA-N
XLogP3.93
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-chloro-1-[2-(1,1-difluoroethyl)-6-(oxetan-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[2-(1,1-difluoroethyl)-6-(oxetan-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]?
The IUPAC name of 6-chloro-1-[2-(1,1-difluoroethyl)-6-(oxetan-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane] (CID 170640826) is 6-chloro-1-[2-(1,1-difluoroethyl)-6-(oxetan-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane].
What is the SMILES notation for 6-chloro-1-[2-(1,1-difluoroethyl)-6-(oxetan-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]?
The canonical SMILES for 6-chloro-1-[2-(1,1-difluoroethyl)-6-(oxetan-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane] is CC(F)(F)c1nc(C2COC2)cc(N2CC3(CC3)c3cnc(Cl)cc32)n1.
What is the InChIKey of 6-chloro-1-[2-(1,1-difluoroethyl)-6-(oxetan-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]?
The InChIKey is DTUGRIGIMYJDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N4O/c1-17(20,21)16-23-12(10-7-26-8-10)4-15(24-16)25-9-18(2-3-18)11-6-22-14(19)5-13(11)25/h4-6,10H,2-3,7-9H2,1H3.
What are the key properties of 6-chloro-1-[2-(1,1-difluoroethyl)-6-(oxetan-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]?
6-chloro-1-[2-(1,1-difluoroethyl)-6-(oxetan-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane] has a molecular weight of 378.81 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[2-(1,1-difluoroethyl)-6-(oxetan-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane] is sourced from PubChem (CID 170640826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).