4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C22H17ClF2N2O2 — CID 118347818

IUPAC4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cc(C)ccc1CN1Cc2nc(-c3c(F)cccc3F)cc(Cl)c2C1=O
InChIInChI=1S/C22H17ClF2N2O2/c1-12-6-7-13(19(8-12)29-2)10-27-11-18-20(22(27)28)14(23)9-17(26-18)21-15(24)4-3-5-16(21)25/h3-9H,10-11H2,1-2H3
InChIKeyUPBDHCNOOPMLGP-UHFFFAOYSA-N
MW414.84 g/mol
LogP5.15
Rot. Bonds4

About 4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 118347818) has the molecular formula C22H17ClF2N2O2 and a molecular weight of 414.84 g/mol. Its IUPAC name is 4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID118347818
Molecular FormulaC22H17ClF2N2O2
Molecular Weight414.84 g/mol
Exact Mass414.09
IUPAC Name4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cc(C)ccc1CN1Cc2nc(-c3c(F)cccc3F)cc(Cl)c2C1=O
InChIInChI=1S/C22H17ClF2N2O2/c1-12-6-7-13(19(8-12)29-2)10-27-11-18-20(22(27)28)14(23)9-17(26-18)21-15(24)4-3-5-16(21)25/h3-9H,10-11H2,1-2H3
InChIKeyUPBDHCNOOPMLGP-UHFFFAOYSA-N
XLogP5.15
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.84
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 118347818) is 4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1cc(C)ccc1CN1Cc2nc(-c3c(F)cccc3F)cc(Cl)c2C1=O.
What is the InChIKey of 4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is UPBDHCNOOPMLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N2O2/c1-12-6-7-13(19(8-12)29-2)10-27-11-18-20(22(27)28)14(23)9-17(26-18)21-15(24)4-3-5-16(21)25/h3-9H,10-11H2,1-2H3.
What are the key properties of 4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 414.84 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118347818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).