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

C16H14ClF2N3 — CID 176889144

IUPAC6-chloro-1-[2-(1,1-difluoroethyl)-4-pyridinyl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]
SMILESCC(F)(F)c1cc(N2CC3(CC3)c3cnc(Cl)cc32)ccn1
InChIInChI=1S/C16H14ClF2N3/c1-15(18,19)13-6-10(2-5-20-13)22-9-16(3-4-16)11-8-21-14(17)7-12(11)22/h2,5-8H,3-4,9H2,1H3
InChIKeyLBPJCAHFWNIYNF-UHFFFAOYSA-N
MW321.76 g/mol
LogP4.43
Rot. Bonds2

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

6-chloro-1-[2-(1,1-difluoroethyl)-4-pyridinyl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane] (PubChem CID 176889144) has the molecular formula C16H14ClF2N3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 6-chloro-1-[2-(1,1-difluoroethyl)-4-pyridinyl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane].

Molecular Properties

Compound Name6-chloro-1-[2-(1,1-difluoroethyl)-4-pyridinyl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]
PubChem CID176889144
Molecular FormulaC16H14ClF2N3
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name6-chloro-1-[2-(1,1-difluoroethyl)-4-pyridinyl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]
SMILESCC(F)(F)c1cc(N2CC3(CC3)c3cnc(Cl)cc32)ccn1
InChIInChI=1S/C16H14ClF2N3/c1-15(18,19)13-6-10(2-5-20-13)22-9-16(3-4-16)11-8-21-14(17)7-12(11)22/h2,5-8H,3-4,9H2,1H3
InChIKeyLBPJCAHFWNIYNF-UHFFFAOYSA-N
XLogP4.43
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-difluoroethyl)-4-pyridinyl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]?
The IUPAC name of 6-chloro-1-[2-(1,1-difluoroethyl)-4-pyridinyl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane] (CID 176889144) is 6-chloro-1-[2-(1,1-difluoroethyl)-4-pyridinyl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane].
What is the SMILES notation for 6-chloro-1-[2-(1,1-difluoroethyl)-4-pyridinyl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]?
The canonical SMILES for 6-chloro-1-[2-(1,1-difluoroethyl)-4-pyridinyl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane] is CC(F)(F)c1cc(N2CC3(CC3)c3cnc(Cl)cc32)ccn1.
What is the InChIKey of 6-chloro-1-[2-(1,1-difluoroethyl)-4-pyridinyl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]?
The InChIKey is LBPJCAHFWNIYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N3/c1-15(18,19)13-6-10(2-5-20-13)22-9-16(3-4-16)11-8-21-14(17)7-12(11)22/h2,5-8H,3-4,9H2,1H3.
What are the key properties of 6-chloro-1-[2-(1,1-difluoroethyl)-4-pyridinyl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]?
6-chloro-1-[2-(1,1-difluoroethyl)-4-pyridinyl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane] has a molecular weight of 321.76 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[2-(1,1-difluoroethyl)-4-pyridinyl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane] is sourced from PubChem (CID 176889144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).