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

C16H15ClF2N4O — CID 170640730

IUPAC6-chloro-1-[2-(1,1-difluoro-2-methoxyethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]
SMILESCOCC(F)(F)c1nccc(N2CC3(CC3)c3cnc(Cl)cc32)n1
InChIInChI=1S/C16H15ClF2N4O/c1-24-9-16(18,19)14-20-5-2-13(22-14)23-8-15(3-4-15)10-7-21-12(17)6-11(10)23/h2,5-7H,3-4,8-9H2,1H3
InChIKeyINGOGFCROXFSTI-UHFFFAOYSA-N
MW352.77 g/mol
LogP3.45
Rot. Bonds4

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

6-chloro-1-[2-(1,1-difluoro-2-methoxyethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane] (PubChem CID 170640730) has the molecular formula C16H15ClF2N4O and a molecular weight of 352.77 g/mol. Its IUPAC name is 6-chloro-1-[2-(1,1-difluoro-2-methoxyethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane].

Molecular Properties

Compound Name6-chloro-1-[2-(1,1-difluoro-2-methoxyethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]
PubChem CID170640730
Molecular FormulaC16H15ClF2N4O
Molecular Weight352.77 g/mol
Exact Mass352.09
IUPAC Name6-chloro-1-[2-(1,1-difluoro-2-methoxyethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]
SMILESCOCC(F)(F)c1nccc(N2CC3(CC3)c3cnc(Cl)cc32)n1
InChIInChI=1S/C16H15ClF2N4O/c1-24-9-16(18,19)14-20-5-2-13(22-14)23-8-15(3-4-15)10-7-21-12(17)6-11(10)23/h2,5-7H,3-4,8-9H2,1H3
InChIKeyINGOGFCROXFSTI-UHFFFAOYSA-N
XLogP3.45
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[2-(1,1-difluoro-2-methoxyethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]?
The IUPAC name of 6-chloro-1-[2-(1,1-difluoro-2-methoxyethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane] (CID 170640730) is 6-chloro-1-[2-(1,1-difluoro-2-methoxyethyl)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-difluoro-2-methoxyethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]?
The canonical SMILES for 6-chloro-1-[2-(1,1-difluoro-2-methoxyethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane] is COCC(F)(F)c1nccc(N2CC3(CC3)c3cnc(Cl)cc32)n1.
What is the InChIKey of 6-chloro-1-[2-(1,1-difluoro-2-methoxyethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]?
The InChIKey is INGOGFCROXFSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N4O/c1-24-9-16(18,19)14-20-5-2-13(22-14)23-8-15(3-4-15)10-7-21-12(17)6-11(10)23/h2,5-7H,3-4,8-9H2,1H3.
What are the key properties of 6-chloro-1-[2-(1,1-difluoro-2-methoxyethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]?
6-chloro-1-[2-(1,1-difluoro-2-methoxyethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane] has a molecular weight of 352.77 g/mol, XLogP of 3.45, 4 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-difluoro-2-methoxyethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane] is sourced from PubChem (CID 170640730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).