2-chloro-4-[2-(difluoromethoxy)-4-(pyrrolidine-1-carbonyl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

C20H19ClF2N4O3 — CID 157465751

IUPAC2-chloro-4-[2-(difluoromethoxy)-4-(pyrrolidine-1-carbonyl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCN1Cc2nc(Cl)cc(Nc3ccc(C(=O)N4CCCC4)cc3OC(F)F)c2C1=O
InChIInChI=1S/C20H19ClF2N4O3/c1-26-10-14-17(19(26)29)13(9-16(21)25-14)24-12-5-4-11(8-15(12)30-20(22)23)18(28)27-6-2-3-7-27/h4-5,8-9,20H,2-3,6-7,10H2,1H3,(H,24,25)
InChIKeyXJYGQKMEBBQWCS-UHFFFAOYSA-N
MW436.85 g/mol
LogP3.90
Rot. Bonds5

About 2-chloro-4-[2-(difluoromethoxy)-4-(pyrrolidine-1-carbonyl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

2-chloro-4-[2-(difluoromethoxy)-4-(pyrrolidine-1-carbonyl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 157465751) has the molecular formula C20H19ClF2N4O3 and a molecular weight of 436.85 g/mol. Its IUPAC name is 2-chloro-4-[2-(difluoromethoxy)-4-(pyrrolidine-1-carbonyl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-chloro-4-[2-(difluoromethoxy)-4-(pyrrolidine-1-carbonyl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID157465751
Molecular FormulaC20H19ClF2N4O3
Molecular Weight436.85 g/mol
Exact Mass436.11
IUPAC Name2-chloro-4-[2-(difluoromethoxy)-4-(pyrrolidine-1-carbonyl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCN1Cc2nc(Cl)cc(Nc3ccc(C(=O)N4CCCC4)cc3OC(F)F)c2C1=O
InChIInChI=1S/C20H19ClF2N4O3/c1-26-10-14-17(19(26)29)13(9-16(21)25-14)24-12-5-4-11(8-15(12)30-20(22)23)18(28)27-6-2-3-7-27/h4-5,8-9,20H,2-3,6-7,10H2,1H3,(H,24,25)
InChIKeyXJYGQKMEBBQWCS-UHFFFAOYSA-N
XLogP3.90
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 53.90
H-Bond Donors ≤ 51
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 2-chloro-4-[2-(difluoromethoxy)-4-(pyrrolidine-1-carbonyl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-chloro-4-[2-(difluoromethoxy)-4-(pyrrolidine-1-carbonyl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 157465751) is 2-chloro-4-[2-(difluoromethoxy)-4-(pyrrolidine-1-carbonyl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-chloro-4-[2-(difluoromethoxy)-4-(pyrrolidine-1-carbonyl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-chloro-4-[2-(difluoromethoxy)-4-(pyrrolidine-1-carbonyl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is CN1Cc2nc(Cl)cc(Nc3ccc(C(=O)N4CCCC4)cc3OC(F)F)c2C1=O.
What is the InChIKey of 2-chloro-4-[2-(difluoromethoxy)-4-(pyrrolidine-1-carbonyl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is XJYGQKMEBBQWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4O3/c1-26-10-14-17(19(26)29)13(9-16(21)25-14)24-12-5-4-11(8-15(12)30-20(22)23)18(28)27-6-2-3-7-27/h4-5,8-9,20H,2-3,6-7,10H2,1H3,(H,24,25).
What are the key properties of 2-chloro-4-[2-(difluoromethoxy)-4-(pyrrolidine-1-carbonyl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
2-chloro-4-[2-(difluoromethoxy)-4-(pyrrolidine-1-carbonyl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 436.85 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(difluoromethoxy)-4-(pyrrolidine-1-carbonyl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 157465751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).