(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid

C18H16FN5O2 — CID 146523311

IUPAC(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid
SMILESC[C@H](C(=O)O)[C@H](C)n1ccc2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C18H16FN5O2/c1-9(18(25)26)10(2)24-4-3-11-6-20-16(23-17(11)24)14-8-22-15-13(14)5-12(19)7-21-15/h3-10H,1-2H3,(H,21,22)(H,25,26)/t9-,10-/m0/s1
InChIKeyIIAOPVWJESZLMT-UWVGGRQHSA-N
MW353.36 g/mol
LogP3.40
Rot. Bonds4

About (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid

(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid (PubChem CID 146523311) has the molecular formula C18H16FN5O2 and a molecular weight of 353.36 g/mol. Its IUPAC name is (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid
PubChem CID146523311
Molecular FormulaC18H16FN5O2
Molecular Weight353.36 g/mol
Exact Mass353.13
IUPAC Name(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid
SMILESC[C@H](C(=O)O)[C@H](C)n1ccc2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C18H16FN5O2/c1-9(18(25)26)10(2)24-4-3-11-6-20-16(23-17(11)24)14-8-22-15-13(14)5-12(19)7-21-15/h3-10H,1-2H3,(H,21,22)(H,25,26)/t9-,10-/m0/s1
InChIKeyIIAOPVWJESZLMT-UWVGGRQHSA-N
XLogP3.40
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid?
The IUPAC name of (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid (CID 146523311) is (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid.
What is the SMILES notation for (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid?
The canonical SMILES for (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid is C[C@H](C(=O)O)[C@H](C)n1ccc2cnc(-c3c[nH]c4ncc(F)cc34)nc21.
What is the InChIKey of (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid?
The InChIKey is IIAOPVWJESZLMT-UWVGGRQHSA-N. The full InChI is InChI=1S/C18H16FN5O2/c1-9(18(25)26)10(2)24-4-3-11-6-20-16(23-17(11)24)14-8-22-15-13(14)5-12(19)7-21-15/h3-10H,1-2H3,(H,21,22)(H,25,26)/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid?
(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid has a molecular weight of 353.36 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid is sourced from PubChem (CID 146523311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).