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

C25H25F2N5O — CID 137019916

IUPAC2-(2,6-difluorophenyl)-4-[[5-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
SMILESCC1(C)CCN(c2ccc(Nc3cc(-c4c(F)cccc4F)nc4c[nH]c(O)c34)nc2)CC1
InChIInChI=1S/C25H25F2N5O/c1-25(2)8-10-32(11-9-25)15-6-7-21(28-13-15)31-19-12-18(22-16(26)4-3-5-17(22)27)30-20-14-29-24(33)23(19)20/h3-7,12-14,29,33H,8-11H2,1-2H3,(H,28,31)
InChIKeyGSTWIZUFNLVLAB-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.98
Rot. Bonds4

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

2-(2,6-difluorophenyl)-4-[[5-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137019916) has the molecular formula C25H25F2N5O and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[[5-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[[5-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137019916
Molecular FormulaC25H25F2N5O
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name2-(2,6-difluorophenyl)-4-[[5-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
SMILESCC1(C)CCN(c2ccc(Nc3cc(-c4c(F)cccc4F)nc4c[nH]c(O)c34)nc2)CC1
InChIInChI=1S/C25H25F2N5O/c1-25(2)8-10-32(11-9-25)15-6-7-21(28-13-15)31-19-12-18(22-16(26)4-3-5-17(22)27)30-20-14-29-24(33)23(19)20/h3-7,12-14,29,33H,8-11H2,1-2H3,(H,28,31)
InChIKeyGSTWIZUFNLVLAB-UHFFFAOYSA-N
XLogP5.98
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol (CID 137019916) is 2-(2,6-difluorophenyl)-4-[[5-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[[5-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[[5-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol is CC1(C)CCN(c2ccc(Nc3cc(-c4c(F)cccc4F)nc4c[nH]c(O)c34)nc2)CC1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[[5-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is GSTWIZUFNLVLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O/c1-25(2)8-10-32(11-9-25)15-6-7-21(28-13-15)31-19-12-18(22-16(26)4-3-5-17(22)27)30-20-14-29-24(33)23(19)20/h3-7,12-14,29,33H,8-11H2,1-2H3,(H,28,31).
What are the key properties of 2-(2,6-difluorophenyl)-4-[[5-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol?
2-(2,6-difluorophenyl)-4-[[5-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 449.51 g/mol, XLogP of 5.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[[5-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137019916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).