6-[(1S)-1-[4-[7-[dideuterio(hydroxy)methyl]-2-methylindazol-4-yl]-2,6-difluorophenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C24H20F2N4O2 — CID 171528055

IUPAC6-[(1S)-1-[4-[7-[dideuterio(hydroxy)methyl]-2-methylindazol-4-yl]-2,6-difluorophenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILES[2H]C([2H])(O)c1ccc(-c2cc(F)c([C@H](C)N3Cc4ncccc4C3=O)c(F)c2)c2cn(C)nc12
InChIInChI=1S/C24H20F2N4O2/c1-13(30-11-21-17(24(30)32)4-3-7-27-21)22-19(25)8-15(9-20(22)26)16-6-5-14(12-31)23-18(16)10-29(2)28-23/h3-10,13,31H,11-12H2,1-2H3/t13-/m0/s1/i12D2
InChIKeyIYAPTCIXXUZHKT-DECCWDFJSA-N
MW436.46 g/mol
LogP4.12
Rot. Bonds4

About 6-[(1S)-1-[4-[7-[dideuterio(hydroxy)methyl]-2-methylindazol-4-yl]-2,6-difluorophenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[(1S)-1-[4-[7-[dideuterio(hydroxy)methyl]-2-methylindazol-4-yl]-2,6-difluorophenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 171528055) has the molecular formula C24H20F2N4O2 and a molecular weight of 436.46 g/mol. Its IUPAC name is 6-[(1S)-1-[4-[7-[dideuterio(hydroxy)methyl]-2-methylindazol-4-yl]-2,6-difluorophenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[(1S)-1-[4-[7-[dideuterio(hydroxy)methyl]-2-methylindazol-4-yl]-2,6-difluorophenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID171528055
Molecular FormulaC24H20F2N4O2
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Name6-[(1S)-1-[4-[7-[dideuterio(hydroxy)methyl]-2-methylindazol-4-yl]-2,6-difluorophenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILES[2H]C([2H])(O)c1ccc(-c2cc(F)c([C@H](C)N3Cc4ncccc4C3=O)c(F)c2)c2cn(C)nc12
InChIInChI=1S/C24H20F2N4O2/c1-13(30-11-21-17(24(30)32)4-3-7-27-21)22-19(25)8-15(9-20(22)26)16-6-5-14(12-31)23-18(16)10-29(2)28-23/h3-10,13,31H,11-12H2,1-2H3/t13-/m0/s1/i12D2
InChIKeyIYAPTCIXXUZHKT-DECCWDFJSA-N
XLogP4.12
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[4-[7-[dideuterio(hydroxy)methyl]-2-methylindazol-4-yl]-2,6-difluorophenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[(1S)-1-[4-[7-[dideuterio(hydroxy)methyl]-2-methylindazol-4-yl]-2,6-difluorophenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 171528055) is 6-[(1S)-1-[4-[7-[dideuterio(hydroxy)methyl]-2-methylindazol-4-yl]-2,6-difluorophenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[(1S)-1-[4-[7-[dideuterio(hydroxy)methyl]-2-methylindazol-4-yl]-2,6-difluorophenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[(1S)-1-[4-[7-[dideuterio(hydroxy)methyl]-2-methylindazol-4-yl]-2,6-difluorophenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one is [2H]C([2H])(O)c1ccc(-c2cc(F)c([C@H](C)N3Cc4ncccc4C3=O)c(F)c2)c2cn(C)nc12.
What is the InChIKey of 6-[(1S)-1-[4-[7-[dideuterio(hydroxy)methyl]-2-methylindazol-4-yl]-2,6-difluorophenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is IYAPTCIXXUZHKT-DECCWDFJSA-N. The full InChI is InChI=1S/C24H20F2N4O2/c1-13(30-11-21-17(24(30)32)4-3-7-27-21)22-19(25)8-15(9-20(22)26)16-6-5-14(12-31)23-18(16)10-29(2)28-23/h3-10,13,31H,11-12H2,1-2H3/t13-/m0/s1/i12D2.
What are the key properties of 6-[(1S)-1-[4-[7-[dideuterio(hydroxy)methyl]-2-methylindazol-4-yl]-2,6-difluorophenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[(1S)-1-[4-[7-[dideuterio(hydroxy)methyl]-2-methylindazol-4-yl]-2,6-difluorophenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 436.46 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[4-[7-[dideuterio(hydroxy)methyl]-2-methylindazol-4-yl]-2,6-difluorophenyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171528055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).