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

C26H22F2N4O3 — CID 171528367

IUPAC6-[[2,6-difluoro-4-[7-(3-hydroxyoxolan-3-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1cc2c(-c3cc(F)c(CN4Cc5ncccc5C4=O)c(F)c3)ccc(C3(O)CCOC3)c2n1
InChIInChI=1S/C26H22F2N4O3/c1-31-11-18-16(4-5-20(24(18)30-31)26(34)6-8-35-14-26)15-9-21(27)19(22(28)10-15)12-32-13-23-17(25(32)33)3-2-7-29-23/h2-5,7,9-11,34H,6,8,12-14H2,1H3
InChIKeySQRJLFGJMAFYDL-UHFFFAOYSA-N
MW476.48 g/mol
LogP3.68
Rot. Bonds4

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

6-[[2,6-difluoro-4-[7-(3-hydroxyoxolan-3-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 171528367) has the molecular formula C26H22F2N4O3 and a molecular weight of 476.48 g/mol. Its IUPAC name is 6-[[2,6-difluoro-4-[7-(3-hydroxyoxolan-3-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[[2,6-difluoro-4-[7-(3-hydroxyoxolan-3-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID171528367
Molecular FormulaC26H22F2N4O3
Molecular Weight476.48 g/mol
Exact Mass476.17
IUPAC Name6-[[2,6-difluoro-4-[7-(3-hydroxyoxolan-3-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1cc2c(-c3cc(F)c(CN4Cc5ncccc5C4=O)c(F)c3)ccc(C3(O)CCOC3)c2n1
InChIInChI=1S/C26H22F2N4O3/c1-31-11-18-16(4-5-20(24(18)30-31)26(34)6-8-35-14-26)15-9-21(27)19(22(28)10-15)12-32-13-23-17(25(32)33)3-2-7-29-23/h2-5,7,9-11,34H,6,8,12-14H2,1H3
InChIKeySQRJLFGJMAFYDL-UHFFFAOYSA-N
XLogP3.68
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[4-(7-ethoxy-2-methylindazol-4-yl)-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615838
6-[[2,6-difluoro-4-[2-methyl-7-(1,1,1-trifluoro-2-hydroxybutan-2-yl)indazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528436
6-[[2-chloro-6-fluoro-4-[7-(2-hydroxypropan-2-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528252
6-[[2,6-difluoro-4-[7-[(2S)-1-methoxypropan-2-yl]oxy-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615895
6-[[2,6-difluoro-4-[2-methyl-7-(1-propan-2-ylazetidin-3-yl)oxyindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615904
6-[[2-fluoro-4-[7-(2-hydroxypropan-2-yl)-2-methylindazol-4-yl]-6-methoxyphenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528417
4-[4-(3,5-difluoro-4-methylphenyl)-2-methylindazol-7-yl]oxan-4-ol
CID 171528499
6-[[2-chloro-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615886
6-[[2-cyclopropyl-4-(7-cyclopropyloxy-2-methylindazol-4-yl)-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615917
6-[[4-[7-[dideuterio(hydroxy)methyl]-2-ethylindazol-4-yl]-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171527986
7,7-dideuterio-6-[[4-[7-(difluoromethoxy)-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
CID 171760290
6-[[2-cyclopropyl-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615729

Frequently Asked Questions

What is the IUPAC name of 6-[[2,6-difluoro-4-[7-(3-hydroxyoxolan-3-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[[2,6-difluoro-4-[7-(3-hydroxyoxolan-3-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 171528367) is 6-[[2,6-difluoro-4-[7-(3-hydroxyoxolan-3-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[[2,6-difluoro-4-[7-(3-hydroxyoxolan-3-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[[2,6-difluoro-4-[7-(3-hydroxyoxolan-3-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is Cn1cc2c(-c3cc(F)c(CN4Cc5ncccc5C4=O)c(F)c3)ccc(C3(O)CCOC3)c2n1.
What is the InChIKey of 6-[[2,6-difluoro-4-[7-(3-hydroxyoxolan-3-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is SQRJLFGJMAFYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O3/c1-31-11-18-16(4-5-20(24(18)30-31)26(34)6-8-35-14-26)15-9-21(27)19(22(28)10-15)12-32-13-23-17(25(32)33)3-2-7-29-23/h2-5,7,9-11,34H,6,8,12-14H2,1H3.
What are the key properties of 6-[[2,6-difluoro-4-[7-(3-hydroxyoxolan-3-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[[2,6-difluoro-4-[7-(3-hydroxyoxolan-3-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 476.48 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2,6-difluoro-4-[7-(3-hydroxyoxolan-3-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171528367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).