3-[2-[[amino-[(Z)-2-amino-3-[(6-cyano-2-fluoro-3-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid

C26H28FN7O4 — CID 156708649

IUPAC3-[2-[[amino-[(Z)-2-amino-3-[(6-cyano-2-fluoro-3-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid
SMILESCOc1ccc(C#N)c(CNC(=O)/C(N)=C/N(N)Cc2cn3cc(C4CC4)cc(CCC(=O)O)c3n2)c1F
InChIInChI=1S/C26H28FN7O4/c1-38-22-6-4-17(9-28)20(24(22)27)10-31-26(37)21(29)14-34(30)13-19-12-33-11-18(15-2-3-15)8-16(25(33)32-19)5-7-23(35)36/h4,6,8,11-12,14-15H,2-3,5,7,10,13,29-30H2,1H3,(H,31,37)(H,35,36)/b21-14-
InChIKeyXZPPOVCAHPBQSE-STZFKDTASA-N
MW521.55 g/mol
LogP2.04
Rot. Bonds11

About 3-[2-[[amino-[(Z)-2-amino-3-[(6-cyano-2-fluoro-3-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid

3-[2-[[amino-[(Z)-2-amino-3-[(6-cyano-2-fluoro-3-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid (PubChem CID 156708649) has the molecular formula C26H28FN7O4 and a molecular weight of 521.55 g/mol. Its IUPAC name is 3-[2-[[amino-[(Z)-2-amino-3-[(6-cyano-2-fluoro-3-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[amino-[(Z)-2-amino-3-[(6-cyano-2-fluoro-3-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid
PubChem CID156708649
Molecular FormulaC26H28FN7O4
Molecular Weight521.55 g/mol
Exact Mass521.22
IUPAC Name3-[2-[[amino-[(Z)-2-amino-3-[(6-cyano-2-fluoro-3-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid
SMILESCOc1ccc(C#N)c(CNC(=O)/C(N)=C/N(N)Cc2cn3cc(C4CC4)cc(CCC(=O)O)c3n2)c1F
InChIInChI=1S/C26H28FN7O4/c1-38-22-6-4-17(9-28)20(24(22)27)10-31-26(37)21(29)14-34(30)13-19-12-33-11-18(15-2-3-15)8-16(25(33)32-19)5-7-23(35)36/h4,6,8,11-12,14-15H,2-3,5,7,10,13,29-30H2,1H3,(H,31,37)(H,35,36)/b21-14-
InChIKeyXZPPOVCAHPBQSE-STZFKDTASA-N
XLogP2.04
TPSA172.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[amino-[(Z)-2-amino-3-[(6-cyano-2-fluoro-3-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid?
The IUPAC name of 3-[2-[[amino-[(Z)-2-amino-3-[(6-cyano-2-fluoro-3-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid (CID 156708649) is 3-[2-[[amino-[(Z)-2-amino-3-[(6-cyano-2-fluoro-3-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[amino-[(Z)-2-amino-3-[(6-cyano-2-fluoro-3-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid?
The canonical SMILES for 3-[2-[[amino-[(Z)-2-amino-3-[(6-cyano-2-fluoro-3-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid is COc1ccc(C#N)c(CNC(=O)/C(N)=C/N(N)Cc2cn3cc(C4CC4)cc(CCC(=O)O)c3n2)c1F.
What is the InChIKey of 3-[2-[[amino-[(Z)-2-amino-3-[(6-cyano-2-fluoro-3-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid?
The InChIKey is XZPPOVCAHPBQSE-STZFKDTASA-N. The full InChI is InChI=1S/C26H28FN7O4/c1-38-22-6-4-17(9-28)20(24(22)27)10-31-26(37)21(29)14-34(30)13-19-12-33-11-18(15-2-3-15)8-16(25(33)32-19)5-7-23(35)36/h4,6,8,11-12,14-15H,2-3,5,7,10,13,29-30H2,1H3,(H,31,37)(H,35,36)/b21-14-.
What are the key properties of 3-[2-[[amino-[(Z)-2-amino-3-[(6-cyano-2-fluoro-3-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid?
3-[2-[[amino-[(Z)-2-amino-3-[(6-cyano-2-fluoro-3-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid has a molecular weight of 521.55 g/mol, XLogP of 2.04, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[amino-[(Z)-2-amino-3-[(6-cyano-2-fluoro-3-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid is sourced from PubChem (CID 156708649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).