1-[[(E)-3-amino-2-[1-(methylamino)ethenyliminomethyl]prop-2-enoyl]amino]-N-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide

C24H24F5N7O2 — CID 173478278

About 1-[[(E)-3-amino-2-[1-(methylamino)ethenyliminomethyl]prop-2-enoyl]amino]-N-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide

1-[[(E)-3-amino-2-[1-(methylamino)ethenyliminomethyl]prop-2-enoyl]amino]-N-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide (PubChem CID 173478278) has the molecular formula C24H24F5N7O2 and a molecular weight of 537.49 g/mol. Its IUPAC name is 1-[[(E)-3-amino-2-[1-(methylamino)ethenyliminomethyl]prop-2-enoyl]amino]-N-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[(E)-3-amino-2-[1-(methylamino)ethenyliminomethyl]prop-2-enoyl]amino]-N-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
• PubChem CID: 173478278
• Molecular Formula: C24H24F5N7O2
• Molecular Weight: 537.49 g/mol
• Exact Mass: 537.19
• IUPAC Name: 1-[[(E)-3-amino-2-[1-(methylamino)ethenyliminomethyl]prop-2-enoyl]amino]-N-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
• SMILES: C=C(N=C/C(=C\N)C(=O)NC1(C(=O)NCc2ncc(Nc3c(F)cccc3C(F)(F)F)cc2F)CC1)NC
• InChI: InChI=1S/C24H24F5N7O2/c1-13(31-2)32-10-14(9-30)21(37)36-23(6-7-23)22(38)34-12-19-18(26)8-15(11-33-19)35-20-16(24(27,28)29)4-3-5-17(20)25/h3-5,8-11,31,35H,1,6-7,12,30H2,2H3,(H,34,38)(H,36,37)/b14-9+,32-10?
• InChIKey: KXISOANPFATYDC-YIDQFOQBSA-N
• XLogP: 2.99
• TPSA: 133.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-amino-2-[1-(methylamino)ethenyliminomethyl]prop-2-enoyl]amino]-N-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[[(E)-3-amino-2-[1-(methylamino)ethenyliminomethyl]prop-2-enoyl]amino]-N-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide (CID 173478278) is 1-[[(E)-3-amino-2-[1-(methylamino)ethenyliminomethyl]prop-2-enoyl]amino]-N-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[[(E)-3-amino-2-[1-(methylamino)ethenyliminomethyl]prop-2-enoyl]amino]-N-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[[(E)-3-amino-2-[1-(methylamino)ethenyliminomethyl]prop-2-enoyl]amino]-N-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide is C=C(N=C/C(=C\N)C(=O)NC1(C(=O)NCc2ncc(Nc3c(F)cccc3C(F)(F)F)cc2F)CC1)NC.

What is the InChIKey of 1-[[(E)-3-amino-2-[1-(methylamino)ethenyliminomethyl]prop-2-enoyl]amino]-N-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?

The InChIKey is KXISOANPFATYDC-YIDQFOQBSA-N. The full InChI is InChI=1S/C24H24F5N7O2/c1-13(31-2)32-10-14(9-30)21(37)36-23(6-7-23)22(38)34-12-19-18(26)8-15(11-33-19)35-20-16(24(27,28)29)4-3-5-17(20)25/h3-5,8-11,31,35H,1,6-7,12,30H2,2H3,(H,34,38)(H,36,37)/b14-9+,32-10?.

What are the key properties of 1-[[(E)-3-amino-2-[1-(methylamino)ethenyliminomethyl]prop-2-enoyl]amino]-N-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?

1-[[(E)-3-amino-2-[1-(methylamino)ethenyliminomethyl]prop-2-enoyl]amino]-N-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 537.49 g/mol, XLogP of 2.99, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(E)-3-amino-2-[1-(methylamino)ethenyliminomethyl]prop-2-enoyl]amino]-N-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 173478278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).