2-[4-[(Z)-[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2-methoxyanilino]acetic acid

C27H25FN4O4 — CID 151608042

IUPAC2-[4-[(Z)-[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2-methoxyanilino]acetic acid
SMILESCOc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccnc3)c3cnc(F)cc32)ccc1NCC(=O)O
InChIInChI=1S/C27H25FN4O4/c1-16-19(8-17-5-6-23(24(9-17)36-2)30-15-27(34)35)21-10-25(28)31-14-22(21)20(16)11-26(33)32-13-18-4-3-7-29-12-18/h3-10,12,14,30H,11,13,15H2,1-2H3,(H,32,33)(H,34,35)/b19-8-
InChIKeyQLWYXWTVILBFNW-UWVJOHFNSA-N
MW488.52 g/mol
LogP4.16
Rot. Bonds9

About 2-[4-[(Z)-[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2-methoxyanilino]acetic acid

2-[4-[(Z)-[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2-methoxyanilino]acetic acid (PubChem CID 151608042) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2-methoxyanilino]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2-methoxyanilino]acetic acid
PubChem CID151608042
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Name2-[4-[(Z)-[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2-methoxyanilino]acetic acid
SMILESCOc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccnc3)c3cnc(F)cc32)ccc1NCC(=O)O
InChIInChI=1S/C27H25FN4O4/c1-16-19(8-17-5-6-23(24(9-17)36-2)30-15-27(34)35)21-10-25(28)31-14-22(21)20(16)11-26(33)32-13-18-4-3-7-29-12-18/h3-10,12,14,30H,11,13,15H2,1-2H3,(H,32,33)(H,34,35)/b19-8-
InChIKeyQLWYXWTVILBFNW-UWVJOHFNSA-N
XLogP4.16
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2-methoxyanilino]acetic acid?
The IUPAC name of 2-[4-[(Z)-[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2-methoxyanilino]acetic acid (CID 151608042) is 2-[4-[(Z)-[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2-methoxyanilino]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2-methoxyanilino]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2-methoxyanilino]acetic acid is COc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccnc3)c3cnc(F)cc32)ccc1NCC(=O)O.
What is the InChIKey of 2-[4-[(Z)-[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2-methoxyanilino]acetic acid?
The InChIKey is QLWYXWTVILBFNW-UWVJOHFNSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-16-19(8-17-5-6-23(24(9-17)36-2)30-15-27(34)35)21-10-25(28)31-14-22(21)20(16)11-26(33)32-13-18-4-3-7-29-12-18/h3-10,12,14,30H,11,13,15H2,1-2H3,(H,32,33)(H,34,35)/b19-8-.
What are the key properties of 2-[4-[(Z)-[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2-methoxyanilino]acetic acid?
2-[4-[(Z)-[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2-methoxyanilino]acetic acid has a molecular weight of 488.52 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2-methoxyanilino]acetic acid is sourced from PubChem (CID 151608042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).