6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide

C20H12Cl2F2N4O3 — CID 166662320

IUPAC6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(Cl)c(-c2cnc3c(c2)C(=O)NC3)c1
InChIInChI=1S/C20H12Cl2F2N4O3/c21-17-14(10-5-15-16(25-7-10)9-27-19(15)30)6-11(8-26-17)18(29)28-12-1-3-13(4-2-12)31-20(22,23)24/h1-8H,9H2,(H,27,30)(H,28,29)
InChIKeyPLZRPFLMSSUUMC-UHFFFAOYSA-N
MW465.24 g/mol
LogP4.46
Rot. Bonds5

About 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide

6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide (PubChem CID 166662320) has the molecular formula C20H12Cl2F2N4O3 and a molecular weight of 465.24 g/mol. Its IUPAC name is 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide
PubChem CID166662320
Molecular FormulaC20H12Cl2F2N4O3
Molecular Weight465.24 g/mol
Exact Mass464.03
IUPAC Name6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(Cl)c(-c2cnc3c(c2)C(=O)NC3)c1
InChIInChI=1S/C20H12Cl2F2N4O3/c21-17-14(10-5-15-16(25-7-10)9-27-19(15)30)6-11(8-26-17)18(29)28-12-1-3-13(4-2-12)31-20(22,23)24/h1-8H,9H2,(H,27,30)(H,28,29)
InChIKeyPLZRPFLMSSUUMC-UHFFFAOYSA-N
XLogP4.46
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.24
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide (CID 166662320) is 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(Cl)c(-c2cnc3c(c2)C(=O)NC3)c1.
What is the InChIKey of 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide?
The InChIKey is PLZRPFLMSSUUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F2N4O3/c21-17-14(10-5-15-16(25-7-10)9-27-19(15)30)6-11(8-26-17)18(29)28-12-1-3-13(4-2-12)31-20(22,23)24/h1-8H,9H2,(H,27,30)(H,28,29).
What are the key properties of 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide?
6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide has a molecular weight of 465.24 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 166662320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).