2-amino-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-5-methyl-6-piperidin-4-yloxypyrrolo[2,3-b]pyridine-3-carbonitrile

C22H24FN5O2 — CID 172553560

IUPAC2-amino-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-5-methyl-6-piperidin-4-yloxypyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc2c(C#N)c(N)n(-c3c(C)cc(F)c(O)c3C)c2nc1OC1CCNCC1
InChIInChI=1S/C22H24FN5O2/c1-11-9-17(23)19(29)13(3)18(11)28-20(25)16(10-24)15-8-12(2)22(27-21(15)28)30-14-4-6-26-7-5-14/h8-9,14,26,29H,4-7,25H2,1-3H3
InChIKeyREENQQRJLYWFNY-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.38
Rot. Bonds3

About 2-amino-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-5-methyl-6-piperidin-4-yloxypyrrolo[2,3-b]pyridine-3-carbonitrile

2-amino-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-5-methyl-6-piperidin-4-yloxypyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 172553560) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-amino-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-5-methyl-6-piperidin-4-yloxypyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-5-methyl-6-piperidin-4-yloxypyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID172553560
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name2-amino-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-5-methyl-6-piperidin-4-yloxypyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc2c(C#N)c(N)n(-c3c(C)cc(F)c(O)c3C)c2nc1OC1CCNCC1
InChIInChI=1S/C22H24FN5O2/c1-11-9-17(23)19(29)13(3)18(11)28-20(25)16(10-24)15-8-12(2)22(27-21(15)28)30-14-4-6-26-7-5-14/h8-9,14,26,29H,4-7,25H2,1-3H3
InChIKeyREENQQRJLYWFNY-UHFFFAOYSA-N
XLogP3.38
TPSA109.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-5-methyl-6-piperidin-4-yloxypyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-5-methyl-6-piperidin-4-yloxypyrrolo[2,3-b]pyridine-3-carbonitrile (CID 172553560) is 2-amino-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-5-methyl-6-piperidin-4-yloxypyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-5-methyl-6-piperidin-4-yloxypyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-5-methyl-6-piperidin-4-yloxypyrrolo[2,3-b]pyridine-3-carbonitrile is Cc1cc2c(C#N)c(N)n(-c3c(C)cc(F)c(O)c3C)c2nc1OC1CCNCC1.
What is the InChIKey of 2-amino-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-5-methyl-6-piperidin-4-yloxypyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is REENQQRJLYWFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-11-9-17(23)19(29)13(3)18(11)28-20(25)16(10-24)15-8-12(2)22(27-21(15)28)30-14-4-6-26-7-5-14/h8-9,14,26,29H,4-7,25H2,1-3H3.
What are the key properties of 2-amino-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-5-methyl-6-piperidin-4-yloxypyrrolo[2,3-b]pyridine-3-carbonitrile?
2-amino-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-5-methyl-6-piperidin-4-yloxypyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 409.47 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-5-methyl-6-piperidin-4-yloxypyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 172553560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).