2-[4-[(Z)-[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid

About 2-[4-[(Z)-[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid

2-[4-[(Z)-[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid (PubChem CID 150642105) has the molecular formula C28H29FN4O5 and a molecular weight of 520.56 g/mol. Its IUPAC name is 2-[4-[(Z)-[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid.

Molecular Properties

Compound Name	2-[4-[(Z)-[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid
PubChem CID	150642105
Molecular Formula	C28H29FN4O5
Molecular Weight	520.56 g/mol
Exact Mass	520.21
IUPAC Name	2-[4-[(Z)-[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid
SMILES	COc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccn3C)c3nc(F)ccc32)cc(OC)c1NCC(=O)O
InChI	InChI=1S/C28H29FN4O5/c1-16-20(10-17-11-22(37-3)28(23(12-17)38-4)31-15-26(35)36)19-7-8-24(29)32-27(19)21(16)13-25(34)30-14-18-6-5-9-33(18)2/h5-12,31H,13-15H2,1-4H3,(H,30,34)(H,35,36)/b20-10-
InChIKey	JACYLWIFIRTQBZ-JMIUGGIZSA-N
XLogP	4.11
TPSA	114.71 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid?

The IUPAC name of 2-[4-[(Z)-[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid (CID 150642105) is 2-[4-[(Z)-[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid.

What is the SMILES notation for 2-[4-[(Z)-[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid?

The canonical SMILES for 2-[4-[(Z)-[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid is COc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccn3C)c3nc(F)ccc32)cc(OC)c1NCC(=O)O.

What is the InChIKey of 2-[4-[(Z)-[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid?

The InChIKey is JACYLWIFIRTQBZ-JMIUGGIZSA-N. The full InChI is InChI=1S/C28H29FN4O5/c1-16-20(10-17-11-22(37-3)28(23(12-17)38-4)31-15-26(35)36)19-7-8-24(29)32-27(19)21(16)13-25(34)30-14-18-6-5-9-33(18)2/h5-12,31H,13-15H2,1-4H3,(H,30,34)(H,35,36)/b20-10-.

What are the key properties of 2-[4-[(Z)-[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid?

2-[4-[(Z)-[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid has a molecular weight of 520.56 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid is sourced from PubChem (CID 150642105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).