(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide

C29H21F6N5O3 — CID 126602375

About (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide (PubChem CID 126602375) has the molecular formula C29H21F6N5O3 and a molecular weight of 601.51 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide
• PubChem CID: 126602375
• Molecular Formula: C29H21F6N5O3
• Molecular Weight: 601.51 g/mol
• Exact Mass: 601.15
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(/C=C/C(=O)NCc2cnc(-c3ccc(-c4ccc(C(=O)N5CC(F)(F)C5)cc4F)cc3C(F)(F)F)o2)cn1
• InChI: InChI=1S/C29H21F6N5O3/c30-23-10-18(27(42)40-14-28(31,32)15-40)4-5-20(23)17-3-6-21(22(9-17)29(33,34)35)26-39-13-19(43-26)12-38-25(41)8-2-16-1-7-24(36)37-11-16/h1-11,13H,12,14-15H2,(H2,36,37)(H,38,41)/b8-2+
• InChIKey: ZGUBXQDEYZCGGV-KRXBUXKQSA-N
• XLogP: 5.56
• TPSA: 114.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.51
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide (CID 126602375) is (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cnc(-c3ccc(-c4ccc(C(=O)N5CC(F)(F)C5)cc4F)cc3C(F)(F)F)o2)cn1.

What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide?

The InChIKey is ZGUBXQDEYZCGGV-KRXBUXKQSA-N. The full InChI is InChI=1S/C29H21F6N5O3/c30-23-10-18(27(42)40-14-28(31,32)15-40)4-5-20(23)17-3-6-21(22(9-17)29(33,34)35)26-39-13-19(43-26)12-38-25(41)8-2-16-1-7-24(36)37-11-16/h1-11,13H,12,14-15H2,(H2,36,37)(H,38,41)/b8-2+.

What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide?

(E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide has a molecular weight of 601.51 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[2-[4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 126602375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).