(Z)-3-amino-2-[[4-(6-amino-3-chloro-2-pyridinyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride

C19H17Cl2F4N5O2 — CID 171918986

About (Z)-3-amino-2-[[4-(6-amino-3-chloro-2-pyridinyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride

(Z)-3-amino-2-[[4-(6-amino-3-chloro-2-pyridinyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride (PubChem CID 171918986) has the molecular formula C19H17Cl2F4N5O2 and a molecular weight of 494.28 g/mol. Its IUPAC name is (Z)-3-amino-2-[[4-(6-amino-3-chloro-2-pyridinyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride.

Molecular Properties

• Compound Name: (Z)-3-amino-2-[[4-(6-amino-3-chloro-2-pyridinyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride
• PubChem CID: 171918986
• Molecular Formula: C19H17Cl2F4N5O2
• Molecular Weight: 494.28 g/mol
• Exact Mass: 493.07
• IUPAC Name: (Z)-3-amino-2-[[4-(6-amino-3-chloro-2-pyridinyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride
• SMILES: [H]/N=C(Cl)/C(NC(=O)c1cc(F)c(-c2nc(N)ccc2Cl)cc1O[C@@H](C)C(F)(F)F)=C(\C)N
• InChI: InChI=1S/C19H17Cl2F4N5O2/c1-7(26)15(17(21)28)30-18(31)10-5-12(22)9(16-11(20)3-4-14(27)29-16)6-13(10)32-8(2)19(23,24)25/h3-6,8,28H,26H2,1-2H3,(H2,27,29)(H,30,31)/b15-7-,28-17-/t8-/m0/s1
• InChIKey: WIWHSQMXHRDIDL-JUSRSTENSA-N
• XLogP: 4.59
• TPSA: 127.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.28
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[[4-(6-amino-3-chloro-2-pyridinyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride?

The IUPAC name of (Z)-3-amino-2-[[4-(6-amino-3-chloro-2-pyridinyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride (CID 171918986) is (Z)-3-amino-2-[[4-(6-amino-3-chloro-2-pyridinyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride.

What is the SMILES notation for (Z)-3-amino-2-[[4-(6-amino-3-chloro-2-pyridinyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride?

The canonical SMILES for (Z)-3-amino-2-[[4-(6-amino-3-chloro-2-pyridinyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride is [H]/N=C(Cl)/C(NC(=O)c1cc(F)c(-c2nc(N)ccc2Cl)cc1O[C@@H](C)C(F)(F)F)=C(\C)N.

What is the InChIKey of (Z)-3-amino-2-[[4-(6-amino-3-chloro-2-pyridinyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride?

The InChIKey is WIWHSQMXHRDIDL-JUSRSTENSA-N. The full InChI is InChI=1S/C19H17Cl2F4N5O2/c1-7(26)15(17(21)28)30-18(31)10-5-12(22)9(16-11(20)3-4-14(27)29-16)6-13(10)32-8(2)19(23,24)25/h3-6,8,28H,26H2,1-2H3,(H2,27,29)(H,30,31)/b15-7-,28-17-/t8-/m0/s1.

What are the key properties of (Z)-3-amino-2-[[4-(6-amino-3-chloro-2-pyridinyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride?

(Z)-3-amino-2-[[4-(6-amino-3-chloro-2-pyridinyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride has a molecular weight of 494.28 g/mol, XLogP of 4.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-amino-2-[[4-(6-amino-3-chloro-2-pyridinyl)-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride is sourced from PubChem (CID 171918986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).