1-[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-6,6-dimethylpiperidin-2-one

C25H23F2N5O2 — CID 137031821

IUPAC1-[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-6,6-dimethylpiperidin-2-one
SMILESCC1(C)CCCC(=O)N1c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)nc1
InChIInChI=1S/C25H23F2N5O2/c1-25(2)10-4-7-21(33)32(25)14-8-9-20(28-12-14)31-18-11-17(22-15(26)5-3-6-16(22)27)30-19-13-29-24(34)23(18)19/h3,5-6,8-9,11-13,29,34H,4,7,10H2,1-2H3,(H,28,31)
InChIKeyZOUJEQZNIPRPMJ-UHFFFAOYSA-N
MW463.49 g/mol
LogP5.65
Rot. Bonds4

About 1-[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-6,6-dimethylpiperidin-2-one

1-[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-6,6-dimethylpiperidin-2-one (PubChem CID 137031821) has the molecular formula C25H23F2N5O2 and a molecular weight of 463.49 g/mol. Its IUPAC name is 1-[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-6,6-dimethylpiperidin-2-one.

Molecular Properties

Compound Name1-[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-6,6-dimethylpiperidin-2-one
PubChem CID137031821
Molecular FormulaC25H23F2N5O2
Molecular Weight463.49 g/mol
Exact Mass463.18
IUPAC Name1-[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-6,6-dimethylpiperidin-2-one
SMILESCC1(C)CCCC(=O)N1c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)nc1
InChIInChI=1S/C25H23F2N5O2/c1-25(2)10-4-7-21(33)32(25)14-8-9-20(28-12-14)31-18-11-17(22-15(26)5-3-6-16(22)27)30-19-13-29-24(34)23(18)19/h3,5-6,8-9,11-13,29,34H,4,7,10H2,1-2H3,(H,28,31)
InChIKeyZOUJEQZNIPRPMJ-UHFFFAOYSA-N
XLogP5.65
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-6,6-dimethylpiperidin-2-one?
The IUPAC name of 1-[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-6,6-dimethylpiperidin-2-one (CID 137031821) is 1-[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-6,6-dimethylpiperidin-2-one.
What is the SMILES notation for 1-[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-6,6-dimethylpiperidin-2-one?
The canonical SMILES for 1-[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-6,6-dimethylpiperidin-2-one is CC1(C)CCCC(=O)N1c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)nc1.
What is the InChIKey of 1-[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-6,6-dimethylpiperidin-2-one?
The InChIKey is ZOUJEQZNIPRPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O2/c1-25(2)10-4-7-21(33)32(25)14-8-9-20(28-12-14)31-18-11-17(22-15(26)5-3-6-16(22)27)30-19-13-29-24(34)23(18)19/h3,5-6,8-9,11-13,29,34H,4,7,10H2,1-2H3,(H,28,31).
What are the key properties of 1-[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-6,6-dimethylpiperidin-2-one?
1-[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-6,6-dimethylpiperidin-2-one has a molecular weight of 463.49 g/mol, XLogP of 5.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-6,6-dimethylpiperidin-2-one is sourced from PubChem (CID 137031821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).