4-[(6-chloro-3-pyridinyl)methyl]-1-(difluoromethyl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile

C15H9ClF2N4O — CID 146316998

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-1-(difluoromethyl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESN#Cc1c2n(Cc3ccc(Cl)nc3)cccc-2n(C(F)F)c1=O
InChIInChI=1S/C15H9ClF2N4O/c16-12-4-3-9(7-20-12)8-21-5-1-2-11-13(21)10(6-19)14(23)22(11)15(17)18/h1-5,7,15H,8H2
InChIKeyIVILVRUNLOFYQI-UHFFFAOYSA-N
MW334.71 g/mol
LogP3.12
Rot. Bonds3

About 4-[(6-chloro-3-pyridinyl)methyl]-1-(difluoromethyl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile

4-[(6-chloro-3-pyridinyl)methyl]-1-(difluoromethyl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile (PubChem CID 146316998) has the molecular formula C15H9ClF2N4O and a molecular weight of 334.71 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-1-(difluoromethyl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-1-(difluoromethyl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile
PubChem CID146316998
Molecular FormulaC15H9ClF2N4O
Molecular Weight334.71 g/mol
Exact Mass334.04
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-1-(difluoromethyl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESN#Cc1c2n(Cc3ccc(Cl)nc3)cccc-2n(C(F)F)c1=O
InChIInChI=1S/C15H9ClF2N4O/c16-12-4-3-9(7-20-12)8-21-5-1-2-11-13(21)10(6-19)14(23)22(11)15(17)18/h1-5,7,15H,8H2
InChIKeyIVILVRUNLOFYQI-UHFFFAOYSA-N
XLogP3.12
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.71
LogP ≤ 53.12
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 4-[(6-chloro-3-pyridinyl)methyl]-1-(difluoromethyl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-1-(difluoromethyl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile (CID 146316998) is 4-[(6-chloro-3-pyridinyl)methyl]-1-(difluoromethyl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-1-(difluoromethyl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-1-(difluoromethyl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile is N#Cc1c2n(Cc3ccc(Cl)nc3)cccc-2n(C(F)F)c1=O.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-1-(difluoromethyl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile?
The InChIKey is IVILVRUNLOFYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF2N4O/c16-12-4-3-9(7-20-12)8-21-5-1-2-11-13(21)10(6-19)14(23)22(11)15(17)18/h1-5,7,15H,8H2.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-1-(difluoromethyl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile?
4-[(6-chloro-3-pyridinyl)methyl]-1-(difluoromethyl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile has a molecular weight of 334.71 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-1-(difluoromethyl)-2-oxopyrrolo[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 146316998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).