1-[(3-chloro-2,6-difluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid

C15H9ClF2N2O2 — CID 44549388

IUPAC1-[(3-chloro-2,6-difluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid
SMILESO=C(O)c1cc2ccn(Cc3c(F)ccc(Cl)c3F)c2cn1
InChIInChI=1S/C15H9ClF2N2O2/c16-10-1-2-11(17)9(14(10)18)7-20-4-3-8-5-12(15(21)22)19-6-13(8)20/h1-6H,7H2,(H,21,22)
InChIKeyYSZCCDQLXCQQNR-UHFFFAOYSA-N
MW322.70 g/mol
LogP3.71
Rot. Bonds3

About 1-[(3-chloro-2,6-difluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid

1-[(3-chloro-2,6-difluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid (PubChem CID 44549388) has the molecular formula C15H9ClF2N2O2 and a molecular weight of 322.70 g/mol. Its IUPAC name is 1-[(3-chloro-2,6-difluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-2,6-difluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid
PubChem CID44549388
Molecular FormulaC15H9ClF2N2O2
Molecular Weight322.70 g/mol
Exact Mass322.03
IUPAC Name1-[(3-chloro-2,6-difluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid
SMILESO=C(O)c1cc2ccn(Cc3c(F)ccc(Cl)c3F)c2cn1
InChIInChI=1S/C15H9ClF2N2O2/c16-10-1-2-11(17)9(14(10)18)7-20-4-3-8-5-12(15(21)22)19-6-13(8)20/h1-6H,7H2,(H,21,22)
InChIKeyYSZCCDQLXCQQNR-UHFFFAOYSA-N
XLogP3.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2,6-difluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid?
The IUPAC name of 1-[(3-chloro-2,6-difluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid (CID 44549388) is 1-[(3-chloro-2,6-difluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-2,6-difluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-2,6-difluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid is O=C(O)c1cc2ccn(Cc3c(F)ccc(Cl)c3F)c2cn1.
What is the InChIKey of 1-[(3-chloro-2,6-difluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid?
The InChIKey is YSZCCDQLXCQQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF2N2O2/c16-10-1-2-11(17)9(14(10)18)7-20-4-3-8-5-12(15(21)22)19-6-13(8)20/h1-6H,7H2,(H,21,22).
What are the key properties of 1-[(3-chloro-2,6-difluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid?
1-[(3-chloro-2,6-difluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid has a molecular weight of 322.70 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2,6-difluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 44549388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).