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

C23H16F4N4O2 — CID 171760290

IUPAC7,7-dideuterio-6-[[4-[7-(difluoromethoxy)-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
SMILES[2H]C1([2H])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(OC(F)F)c3nn(C)cc23)cc1F
InChIInChI=1S/C23H16F4N4O2/c1-30-9-15-13(4-5-20(21(15)29-30)33-23(26)27)12-7-17(24)16(18(25)8-12)10-31-11-19-14(22(31)32)3-2-6-28-19/h2-9,23H,10-11H2,1H3/i11D2
InChIKeyCWPLDYMNCJDVQA-ZWGOZCLVSA-N
MW458.41 g/mol
LogP4.67
Rot. Bonds5

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

7,7-dideuterio-6-[[4-[7-(difluoromethoxy)-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one (PubChem CID 171760290) has the molecular formula C23H16F4N4O2 and a molecular weight of 458.41 g/mol. Its IUPAC name is 7,7-dideuterio-6-[[4-[7-(difluoromethoxy)-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7,7-dideuterio-6-[[4-[7-(difluoromethoxy)-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
PubChem CID171760290
Molecular FormulaC23H16F4N4O2
Molecular Weight458.41 g/mol
Exact Mass458.13
IUPAC Name7,7-dideuterio-6-[[4-[7-(difluoromethoxy)-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
SMILES[2H]C1([2H])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(OC(F)F)c3nn(C)cc23)cc1F
InChIInChI=1S/C23H16F4N4O2/c1-30-9-15-13(4-5-20(21(15)29-30)33-23(26)27)12-7-17(24)16(18(25)8-12)10-31-11-19-14(22(31)32)3-2-6-28-19/h2-9,23H,10-11H2,1H3/i11D2
InChIKeyCWPLDYMNCJDVQA-ZWGOZCLVSA-N
XLogP4.67
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 54.67
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-[[4-[7-(difluoromethoxy)-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7,7-dideuterio-6-[[4-[7-(difluoromethoxy)-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one (CID 171760290) is 7,7-dideuterio-6-[[4-[7-(difluoromethoxy)-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7,7-dideuterio-6-[[4-[7-(difluoromethoxy)-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7,7-dideuterio-6-[[4-[7-(difluoromethoxy)-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one is [2H]C1([2H])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(OC(F)F)c3nn(C)cc23)cc1F.
What is the InChIKey of 7,7-dideuterio-6-[[4-[7-(difluoromethoxy)-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is CWPLDYMNCJDVQA-ZWGOZCLVSA-N. The full InChI is InChI=1S/C23H16F4N4O2/c1-30-9-15-13(4-5-20(21(15)29-30)33-23(26)27)12-7-17(24)16(18(25)8-12)10-31-11-19-14(22(31)32)3-2-6-28-19/h2-9,23H,10-11H2,1H3/i11D2.
What are the key properties of 7,7-dideuterio-6-[[4-[7-(difluoromethoxy)-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?
7,7-dideuterio-6-[[4-[7-(difluoromethoxy)-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 458.41 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dideuterio-6-[[4-[7-(difluoromethoxy)-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171760290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).