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

C19H19F2N5O2 — CID 171354604

IUPAC(3R)-3-cyclobutyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid
SMILESC[C@](CC(=O)O)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C1CCC1
InChIInChI=1S/C19H19F2N5O2/c1-19(6-15(27)28,10-3-2-4-10)26-18-14(21)9-24-17(25-18)13-8-23-16-12(13)5-11(20)7-22-16/h5,7-10H,2-4,6H2,1H3,(H,22,23)(H,27,28)(H,24,25,26)/t19-/m1/s1
InChIKeyYXSOZOVMBHTWRD-LJQANCHMSA-N
MW387.39 g/mol
LogP3.74
Rot. Bonds6

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

(3R)-3-cyclobutyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid (PubChem CID 171354604) has the molecular formula C19H19F2N5O2 and a molecular weight of 387.39 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]butanoic 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]butanoic acid
PubChem CID171354604
Molecular FormulaC19H19F2N5O2
Molecular Weight387.39 g/mol
Exact Mass387.15
IUPAC Name(3R)-3-cyclobutyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid
SMILESC[C@](CC(=O)O)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C1CCC1
InChIInChI=1S/C19H19F2N5O2/c1-19(6-15(27)28,10-3-2-4-10)26-18-14(21)9-24-17(25-18)13-8-23-16-12(13)5-11(20)7-22-16/h5,7-10H,2-4,6H2,1H3,(H,22,23)(H,27,28)(H,24,25,26)/t19-/m1/s1
InChIKeyYXSOZOVMBHTWRD-LJQANCHMSA-N
XLogP3.74
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.74
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]butanoic 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]butanoic acid (CID 171354604) is (3R)-3-cyclobutyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic 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]butanoic 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]butanoic acid is C[C@](CC(=O)O)(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]butanoic acid?
The InChIKey is YXSOZOVMBHTWRD-LJQANCHMSA-N. The full InChI is InChI=1S/C19H19F2N5O2/c1-19(6-15(27)28,10-3-2-4-10)26-18-14(21)9-24-17(25-18)13-8-23-16-12(13)5-11(20)7-22-16/h5,7-10H,2-4,6H2,1H3,(H,22,23)(H,27,28)(H,24,25,26)/t19-/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]butanoic acid?
(3R)-3-cyclobutyl-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid has a molecular weight of 387.39 g/mol, XLogP of 3.74, 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]butanoic acid is sourced from PubChem (CID 171354604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).