(E)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]prop-2-enoic acid

C17H11FN4O2 — CID 158946935

IUPAC(E)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/n1ccc2cnc(C3=CCc4ncc(F)cc43)nc21
InChIInChI=1S/C17H11FN4O2/c18-11-7-13-12(1-2-14(13)19-9-11)16-20-8-10-3-5-22(17(10)21-16)6-4-15(23)24/h1,3-9H,2H2,(H,23,24)/b6-4+
InChIKeyJKXZONKAQPFJNM-GQCTYLIASA-N
MW322.30 g/mol
LogP2.51
Rot. Bonds3

About (E)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]prop-2-enoic acid

(E)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]prop-2-enoic acid (PubChem CID 158946935) has the molecular formula C17H11FN4O2 and a molecular weight of 322.30 g/mol. Its IUPAC name is (E)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]prop-2-enoic acid
PubChem CID158946935
Molecular FormulaC17H11FN4O2
Molecular Weight322.30 g/mol
Exact Mass322.09
IUPAC Name(E)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/n1ccc2cnc(C3=CCc4ncc(F)cc43)nc21
InChIInChI=1S/C17H11FN4O2/c18-11-7-13-12(1-2-14(13)19-9-11)16-20-8-10-3-5-22(17(10)21-16)6-4-15(23)24/h1,3-9H,2H2,(H,23,24)/b6-4+
InChIKeyJKXZONKAQPFJNM-GQCTYLIASA-N
XLogP2.51
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]prop-2-enoic acid (CID 158946935) is (E)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]prop-2-enoic acid is O=C(O)/C=C/n1ccc2cnc(C3=CCc4ncc(F)cc43)nc21.
What is the InChIKey of (E)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]prop-2-enoic acid?
The InChIKey is JKXZONKAQPFJNM-GQCTYLIASA-N. The full InChI is InChI=1S/C17H11FN4O2/c18-11-7-13-12(1-2-14(13)19-9-11)16-20-8-10-3-5-22(17(10)21-16)6-4-15(23)24/h1,3-9H,2H2,(H,23,24)/b6-4+.
What are the key properties of (E)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]prop-2-enoic acid?
(E)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]prop-2-enoic acid has a molecular weight of 322.30 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-fluoro-7H-cyclopenta[b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]prop-2-enoic acid is sourced from PubChem (CID 158946935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).