2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one

C28H24ClFN4O4 — CID 118347826

IUPAC2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(Nc2cc(-c3c(F)cccc3Cl)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)nc1
InChIInChI=1S/C28H24ClFN4O4/c1-36-17-8-7-16(24(11-17)38-3)14-34-15-23-27(28(34)35)22(33-25-10-9-18(37-2)13-31-25)12-21(32-23)26-19(29)5-4-6-20(26)30/h4-13H,14-15H2,1-3H3,(H,31,32,33)
InChIKeyXNUHJVGZZLNDEO-UHFFFAOYSA-N
MW534.98 g/mol
LogP5.86
Rot. Bonds8

About 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one

2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 118347826) has the molecular formula C28H24ClFN4O4 and a molecular weight of 534.98 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID118347826
Molecular FormulaC28H24ClFN4O4
Molecular Weight534.98 g/mol
Exact Mass534.15
IUPAC Name2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(Nc2cc(-c3c(F)cccc3Cl)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)nc1
InChIInChI=1S/C28H24ClFN4O4/c1-36-17-8-7-16(24(11-17)38-3)14-34-15-23-27(28(34)35)22(33-25-10-9-18(37-2)13-31-25)12-21(32-23)26-19(29)5-4-6-20(26)30/h4-13H,14-15H2,1-3H3,(H,31,32,33)
InChIKeyXNUHJVGZZLNDEO-UHFFFAOYSA-N
XLogP5.86
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.98
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 118347826) is 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(Nc2cc(-c3c(F)cccc3Cl)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)nc1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is XNUHJVGZZLNDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN4O4/c1-36-17-8-7-16(24(11-17)38-3)14-34-15-23-27(28(34)35)22(33-25-10-9-18(37-2)13-31-25)12-21(32-23)26-19(29)5-4-6-20(26)30/h4-13H,14-15H2,1-3H3,(H,31,32,33).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one?
2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 534.98 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-methoxy-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118347826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).