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

C18H17F2N5O2 — CID 171344305

IUPAC(3R)-3-cyclobutyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)C[C@@H](Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C1CCC1
InChIInChI=1S/C18H17F2N5O2/c19-10-4-11-12(7-22-16(11)21-6-10)17-23-8-13(20)18(25-17)24-14(5-15(26)27)9-2-1-3-9/h4,6-9,14H,1-3,5H2,(H,21,22)(H,26,27)(H,23,24,25)/t14-/m1/s1
InChIKeyVKBYWGXFMZIDKT-CQSZACIVSA-N
MW373.36 g/mol
LogP3.35
Rot. Bonds6

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

(3R)-3-cyclobutyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 171344305) has the molecular formula C18H17F2N5O2 and a molecular weight of 373.36 g/mol. Its IUPAC name is (3R)-3-cyclobutyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-cyclobutyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid
PubChem CID171344305
Molecular FormulaC18H17F2N5O2
Molecular Weight373.36 g/mol
Exact Mass373.14
IUPAC Name(3R)-3-cyclobutyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)C[C@@H](Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C1CCC1
InChIInChI=1S/C18H17F2N5O2/c19-10-4-11-12(7-22-16(11)21-6-10)17-23-8-13(20)18(25-17)24-14(5-15(26)27)9-2-1-3-9/h4,6-9,14H,1-3,5H2,(H,21,22)(H,26,27)(H,23,24,25)/t14-/m1/s1
InChIKeyVKBYWGXFMZIDKT-CQSZACIVSA-N
XLogP3.35
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclobutyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (3R)-3-cyclobutyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid (CID 171344305) is (3R)-3-cyclobutyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (3R)-3-cyclobutyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (3R)-3-cyclobutyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid is O=C(O)C[C@@H](Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C1CCC1.
What is the InChIKey of (3R)-3-cyclobutyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is VKBYWGXFMZIDKT-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17F2N5O2/c19-10-4-11-12(7-22-16(11)21-6-10)17-23-8-13(20)18(25-17)24-14(5-15(26)27)9-2-1-3-9/h4,6-9,14H,1-3,5H2,(H,21,22)(H,26,27)(H,23,24,25)/t14-/m1/s1.
What are the key properties of (3R)-3-cyclobutyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid?
(3R)-3-cyclobutyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 373.36 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyclobutyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 171344305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).