3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylhexanoic acid

C21H21F2N5O2 — CID 71251265

IUPAC3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylhexanoic acid
SMILESCCC(C)(C)C(CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)c(C#N)cc1F
InChIInChI=1S/C21H21F2N5O2/c1-4-21(2,3)16(7-17(29)30)27-20-15(23)5-11(8-24)18(28-20)14-10-26-19-13(14)6-12(22)9-25-19/h5-6,9-10,16H,4,7H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyOGASZJINQNFUSM-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.47
Rot. Bonds7

About 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylhexanoic acid

3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylhexanoic acid (PubChem CID 71251265) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylhexanoic acid
PubChem CID71251265
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylhexanoic acid
SMILESCCC(C)(C)C(CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)c(C#N)cc1F
InChIInChI=1S/C21H21F2N5O2/c1-4-21(2,3)16(7-17(29)30)27-20-15(23)5-11(8-24)18(28-20)14-10-26-19-13(14)6-12(22)9-25-19/h5-6,9-10,16H,4,7H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyOGASZJINQNFUSM-UHFFFAOYSA-N
XLogP4.47
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylhexanoic acid?
The IUPAC name of 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylhexanoic acid (CID 71251265) is 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylhexanoic acid.
What is the SMILES notation for 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylhexanoic acid?
The canonical SMILES for 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylhexanoic acid is CCC(C)(C)C(CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)c(C#N)cc1F.
What is the InChIKey of 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylhexanoic acid?
The InChIKey is OGASZJINQNFUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-4-21(2,3)16(7-17(29)30)27-20-15(23)5-11(8-24)18(28-20)14-10-26-19-13(14)6-12(22)9-25-19/h5-6,9-10,16H,4,7H2,1-3H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylhexanoic acid?
3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylhexanoic acid has a molecular weight of 413.43 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 71251265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).