7,7-dideuterio-6-[[2,6-difluoro-4-(7-methoxy-2-methylindazol-5-yl)phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one

C23H18F2N4O2 — CID 171760604

IUPAC7,7-dideuterio-6-[[2,6-difluoro-4-(7-methoxy-2-methylindazol-5-yl)phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
SMILES[2H]C1([2H])c2ncccc2C(=O)N1Cc1c(F)cc(-c2cc(OC)c3nn(C)cc3c2)cc1F
InChIInChI=1S/C23H18F2N4O2/c1-28-10-15-6-13(9-21(31-2)22(15)27-28)14-7-18(24)17(19(25)8-14)11-29-12-20-16(23(29)30)4-3-5-26-20/h3-10H,11-12H2,1-2H3/i12D2
InChIKeyCGEXCEGTURJSTK-XUWBISKJSA-N
MW422.43 g/mol
LogP4.08
Rot. Bonds4

About 7,7-dideuterio-6-[[2,6-difluoro-4-(7-methoxy-2-methylindazol-5-yl)phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one

7,7-dideuterio-6-[[2,6-difluoro-4-(7-methoxy-2-methylindazol-5-yl)phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one (PubChem CID 171760604) has the molecular formula C23H18F2N4O2 and a molecular weight of 422.43 g/mol. Its IUPAC name is 7,7-dideuterio-6-[[2,6-difluoro-4-(7-methoxy-2-methylindazol-5-yl)phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7,7-dideuterio-6-[[2,6-difluoro-4-(7-methoxy-2-methylindazol-5-yl)phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
PubChem CID171760604
Molecular FormulaC23H18F2N4O2
Molecular Weight422.43 g/mol
Exact Mass422.15
IUPAC Name7,7-dideuterio-6-[[2,6-difluoro-4-(7-methoxy-2-methylindazol-5-yl)phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
SMILES[2H]C1([2H])c2ncccc2C(=O)N1Cc1c(F)cc(-c2cc(OC)c3nn(C)cc3c2)cc1F
InChIInChI=1S/C23H18F2N4O2/c1-28-10-15-6-13(9-21(31-2)22(15)27-28)14-7-18(24)17(19(25)8-14)11-29-12-20-16(23(29)30)4-3-5-26-20/h3-10H,11-12H2,1-2H3/i12D2
InChIKeyCGEXCEGTURJSTK-XUWBISKJSA-N
XLogP4.08
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,7-dideuterio-6-[[2,6-difluoro-4-(7-methoxy-2-methylindazol-5-yl)phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7,7-dideuterio-6-[[2,6-difluoro-4-(7-methoxy-2-methylindazol-5-yl)phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one (CID 171760604) is 7,7-dideuterio-6-[[2,6-difluoro-4-(7-methoxy-2-methylindazol-5-yl)phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7,7-dideuterio-6-[[2,6-difluoro-4-(7-methoxy-2-methylindazol-5-yl)phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7,7-dideuterio-6-[[2,6-difluoro-4-(7-methoxy-2-methylindazol-5-yl)phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one is [2H]C1([2H])c2ncccc2C(=O)N1Cc1c(F)cc(-c2cc(OC)c3nn(C)cc3c2)cc1F.
What is the InChIKey of 7,7-dideuterio-6-[[2,6-difluoro-4-(7-methoxy-2-methylindazol-5-yl)phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is CGEXCEGTURJSTK-XUWBISKJSA-N. The full InChI is InChI=1S/C23H18F2N4O2/c1-28-10-15-6-13(9-21(31-2)22(15)27-28)14-7-18(24)17(19(25)8-14)11-29-12-20-16(23(29)30)4-3-5-26-20/h3-10H,11-12H2,1-2H3/i12D2.
What are the key properties of 7,7-dideuterio-6-[[2,6-difluoro-4-(7-methoxy-2-methylindazol-5-yl)phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?
7,7-dideuterio-6-[[2,6-difluoro-4-(7-methoxy-2-methylindazol-5-yl)phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 422.43 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dideuterio-6-[[2,6-difluoro-4-(7-methoxy-2-methylindazol-5-yl)phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171760604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).