4-ethyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]hexanoic acid

C19H21F2N5O2 — CID 171353442

IUPAC4-ethyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]hexanoic acid
SMILESCCC(CC)C(CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C19H21F2N5O2/c1-3-10(4-2)15(6-16(27)28)25-19-14(21)9-24-18(26-19)13-8-23-17-12(13)5-11(20)7-22-17/h5,7-10,15H,3-4,6H2,1-2H3,(H,22,23)(H,27,28)(H,24,25,26)
InChIKeySIYJLRXIOZUNGH-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.99
Rot. Bonds8

About 4-ethyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]hexanoic acid

4-ethyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]hexanoic acid (PubChem CID 171353442) has the molecular formula C19H21F2N5O2 and a molecular weight of 389.41 g/mol. Its IUPAC name is 4-ethyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]hexanoic acid.

Molecular Properties

Compound Name4-ethyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]hexanoic acid
PubChem CID171353442
Molecular FormulaC19H21F2N5O2
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name4-ethyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]hexanoic acid
SMILESCCC(CC)C(CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C19H21F2N5O2/c1-3-10(4-2)15(6-16(27)28)25-19-14(21)9-24-18(26-19)13-8-23-17-12(13)5-11(20)7-22-17/h5,7-10,15H,3-4,6H2,1-2H3,(H,22,23)(H,27,28)(H,24,25,26)
InChIKeySIYJLRXIOZUNGH-UHFFFAOYSA-N
XLogP3.99
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]hexanoic acid?
The IUPAC name of 4-ethyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]hexanoic acid (CID 171353442) is 4-ethyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]hexanoic acid.
What is the SMILES notation for 4-ethyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]hexanoic acid?
The canonical SMILES for 4-ethyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]hexanoic acid is CCC(CC)C(CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.
What is the InChIKey of 4-ethyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]hexanoic acid?
The InChIKey is SIYJLRXIOZUNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O2/c1-3-10(4-2)15(6-16(27)28)25-19-14(21)9-24-18(26-19)13-8-23-17-12(13)5-11(20)7-22-17/h5,7-10,15H,3-4,6H2,1-2H3,(H,22,23)(H,27,28)(H,24,25,26).
What are the key properties of 4-ethyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]hexanoic acid?
4-ethyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]hexanoic acid has a molecular weight of 389.41 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]hexanoic acid is sourced from PubChem (CID 171353442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).