2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C26H28F2N6O — CID 126655211

IUPAC2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCN1CCC2(CC1)CCN(c1ccn(-c3cc(-c4c(F)cccc4F)nc4c3C(=O)NC4)n1)CC2
InChIInChI=1S/C26H28F2N6O/c1-32-11-6-26(7-12-32)8-13-33(14-9-26)22-5-10-34(31-22)21-15-19(23-17(27)3-2-4-18(23)28)30-20-16-29-25(35)24(20)21/h2-5,10,15H,6-9,11-14,16H2,1H3,(H,29,35)
InChIKeyFVUQCWJAVKSYPB-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.77
Rot. Bonds3

About 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 126655211) has the molecular formula C26H28F2N6O and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID126655211
Molecular FormulaC26H28F2N6O
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCN1CCC2(CC1)CCN(c1ccn(-c3cc(-c4c(F)cccc4F)nc4c3C(=O)NC4)n1)CC2
InChIInChI=1S/C26H28F2N6O/c1-32-11-6-26(7-12-32)8-13-33(14-9-26)22-5-10-34(31-22)21-15-19(23-17(27)3-2-4-18(23)28)30-20-16-29-25(35)24(20)21/h2-5,10,15H,6-9,11-14,16H2,1H3,(H,29,35)
InChIKeyFVUQCWJAVKSYPB-UHFFFAOYSA-N
XLogP3.77
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 126655211) is 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is CN1CCC2(CC1)CCN(c1ccn(-c3cc(-c4c(F)cccc4F)nc4c3C(=O)NC4)n1)CC2.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is FVUQCWJAVKSYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O/c1-32-11-6-26(7-12-32)8-13-33(14-9-26)22-5-10-34(31-22)21-15-19(23-17(27)3-2-4-18(23)28)30-20-16-29-25(35)24(20)21/h2-5,10,15H,6-9,11-14,16H2,1H3,(H,29,35).
What are the key properties of 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 478.55 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[3-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 126655211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).