2-chloro-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one

C18H13ClF2N4O — CID 122648622

IUPAC2-chloro-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCn1cc(-c2cc(F)c(CN3Cc4ccc(Cl)nc4C3=O)c(F)c2)cn1
InChIInChI=1S/C18H13ClF2N4O/c1-24-7-12(6-22-24)11-4-14(20)13(15(21)5-11)9-25-8-10-2-3-16(19)23-17(10)18(25)26/h2-7H,8-9H2,1H3
InChIKeyCGORHDBPXBSIPV-UHFFFAOYSA-N
MW374.78 g/mol
LogP3.57
Rot. Bonds3

About 2-chloro-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one

2-chloro-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 122648622) has the molecular formula C18H13ClF2N4O and a molecular weight of 374.78 g/mol. Its IUPAC name is 2-chloro-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name2-chloro-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID122648622
Molecular FormulaC18H13ClF2N4O
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Name2-chloro-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCn1cc(-c2cc(F)c(CN3Cc4ccc(Cl)nc4C3=O)c(F)c2)cn1
InChIInChI=1S/C18H13ClF2N4O/c1-24-7-12(6-22-24)11-4-14(20)13(15(21)5-11)9-25-8-10-2-3-16(19)23-17(10)18(25)26/h2-7H,8-9H2,1H3
InChIKeyCGORHDBPXBSIPV-UHFFFAOYSA-N
XLogP3.57
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 2-chloro-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one (CID 122648622) is 2-chloro-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 2-chloro-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 2-chloro-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one is Cn1cc(-c2cc(F)c(CN3Cc4ccc(Cl)nc4C3=O)c(F)c2)cn1.
What is the InChIKey of 2-chloro-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is CGORHDBPXBSIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N4O/c1-24-7-12(6-22-24)11-4-14(20)13(15(21)5-11)9-25-8-10-2-3-16(19)23-17(10)18(25)26/h2-7H,8-9H2,1H3.
What are the key properties of 2-chloro-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
2-chloro-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 374.78 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 122648622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).