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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Related Compounds

2-amino-6-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-chloroacetaldehyde;4-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one
CID 162237192
5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-6H-thieno[2,3-c]pyrrol-4-one
CID 146216714
7-hydroxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90167325
6-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one
CID 142510634
7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90166796
CID 171528185
CID 171528185
4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile
CID 90166999
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-methyl-4H-pyrrolo[3,4-b]pyrrol-6-one
CID 146216705
6-[6-chloro-3-[1-(cyclopentylmethyl)pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-isoindol-1-one
CID 129282235
7-(1,1-difluoro-2-oxo-2-piperidin-1-ylethoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 118377371
2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one
CID 90166945
6-[[2-chloro-6-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one
CID 171760265

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).