2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one

C33H31F2N5O4 — CID 122520107

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5C[C@H]6CC[C@@H](C5)O6)cn4)c3C2=O)c(OC)c1
InChIInChI=1S/C33H31F2N5O4/c1-42-21-8-6-19(29(12-21)43-2)15-40-18-28-32(33(40)41)27(13-26(37-28)31-24(34)4-3-5-25(31)35)38-30-11-7-20(14-36-30)39-16-22-9-10-23(17-39)44-22/h3-8,11-14,22-23H,9-10,15-18H2,1-2H3,(H,36,37,38)/t22-,23+
InChIKeyFPKJQKTXKQIHLW-ZRZAMGCNSA-N
MW599.64 g/mol
LogP5.71
Rot. Bonds8

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 122520107) has the molecular formula C33H31F2N5O4 and a molecular weight of 599.64 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID122520107
Molecular FormulaC33H31F2N5O4
Molecular Weight599.64 g/mol
Exact Mass599.23
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5C[C@H]6CC[C@@H](C5)O6)cn4)c3C2=O)c(OC)c1
InChIInChI=1S/C33H31F2N5O4/c1-42-21-8-6-19(29(12-21)43-2)15-40-18-28-32(33(40)41)27(13-26(37-28)31-24(34)4-3-5-25(31)35)38-30-11-7-20(14-36-30)39-16-22-9-10-23(17-39)44-22/h3-8,11-14,22-23H,9-10,15-18H2,1-2H3,(H,36,37,38)/t22-,23+
InChIKeyFPKJQKTXKQIHLW-ZRZAMGCNSA-N
XLogP5.71
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 122520107) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5C[C@H]6CC[C@@H](C5)O6)cn4)c3C2=O)c(OC)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is FPKJQKTXKQIHLW-ZRZAMGCNSA-N. The full InChI is InChI=1S/C33H31F2N5O4/c1-42-21-8-6-19(29(12-21)43-2)15-40-18-28-32(33(40)41)27(13-26(37-28)31-24(34)4-3-5-25(31)35)38-30-11-7-20(14-36-30)39-16-22-9-10-23(17-39)44-22/h3-8,11-14,22-23H,9-10,15-18H2,1-2H3,(H,36,37,38)/t22-,23+.
What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 599.64 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 122520107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).