4-[4-[2-[[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]amino]-2-oxoethyl]-3,5-difluoro-2-methylphenoxy]-N-methylquinoline-6-carboxamide

C27H29F2N5O3 — CID 171645434

About 4-[4-[2-[[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]amino]-2-oxoethyl]-3,5-difluoro-2-methylphenoxy]-N-methylquinoline-6-carboxamide

4-[4-[2-[[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]amino]-2-oxoethyl]-3,5-difluoro-2-methylphenoxy]-N-methylquinoline-6-carboxamide (PubChem CID 171645434) has the molecular formula C27H29F2N5O3 and a molecular weight of 509.56 g/mol. Its IUPAC name is 4-[4-[2-[[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]amino]-2-oxoethyl]-3,5-difluoro-2-methylphenoxy]-N-methylquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[2-[[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]amino]-2-oxoethyl]-3,5-difluoro-2-methylphenoxy]-N-methylquinoline-6-carboxamide
• PubChem CID: 171645434
• Molecular Formula: C27H29F2N5O3
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.22
• IUPAC Name: 4-[4-[2-[[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]amino]-2-oxoethyl]-3,5-difluoro-2-methylphenoxy]-N-methylquinoline-6-carboxamide
• SMILES: CNC(=O)c1ccc2nccc(Oc3cc(F)c(CC(=O)NC(/C=N/C(C)(C)C)=C/N)c(F)c3C)c2c1
• InChI: InChI=1S/C27H29F2N5O3/c1-15-23(37-22-8-9-32-21-7-6-16(10-19(21)22)26(36)31-5)12-20(28)18(25(15)29)11-24(35)34-17(13-30)14-33-27(2,3)4/h6-10,12-14H,11,30H2,1-5H3,(H,31,36)(H,34,35)/b17-13+,33-14+
• InChIKey: SFEGVRGHFFEDIC-DAJLUOCXSA-N
• XLogP: 4.30
• TPSA: 118.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
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 4-[4-[2-[[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]amino]-2-oxoethyl]-3,5-difluoro-2-methylphenoxy]-N-methylquinoline-6-carboxamide?

The IUPAC name of 4-[4-[2-[[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]amino]-2-oxoethyl]-3,5-difluoro-2-methylphenoxy]-N-methylquinoline-6-carboxamide (CID 171645434) is 4-[4-[2-[[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]amino]-2-oxoethyl]-3,5-difluoro-2-methylphenoxy]-N-methylquinoline-6-carboxamide.

What is the SMILES notation for 4-[4-[2-[[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]amino]-2-oxoethyl]-3,5-difluoro-2-methylphenoxy]-N-methylquinoline-6-carboxamide?

The canonical SMILES for 4-[4-[2-[[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]amino]-2-oxoethyl]-3,5-difluoro-2-methylphenoxy]-N-methylquinoline-6-carboxamide is CNC(=O)c1ccc2nccc(Oc3cc(F)c(CC(=O)NC(/C=N/C(C)(C)C)=C/N)c(F)c3C)c2c1.

What is the InChIKey of 4-[4-[2-[[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]amino]-2-oxoethyl]-3,5-difluoro-2-methylphenoxy]-N-methylquinoline-6-carboxamide?

The InChIKey is SFEGVRGHFFEDIC-DAJLUOCXSA-N. The full InChI is InChI=1S/C27H29F2N5O3/c1-15-23(37-22-8-9-32-21-7-6-16(10-19(21)22)26(36)31-5)12-20(28)18(25(15)29)11-24(35)34-17(13-30)14-33-27(2,3)4/h6-10,12-14H,11,30H2,1-5H3,(H,31,36)(H,34,35)/b17-13+,33-14+.

What are the key properties of 4-[4-[2-[[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]amino]-2-oxoethyl]-3,5-difluoro-2-methylphenoxy]-N-methylquinoline-6-carboxamide?

4-[4-[2-[[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]amino]-2-oxoethyl]-3,5-difluoro-2-methylphenoxy]-N-methylquinoline-6-carboxamide has a molecular weight of 509.56 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]amino]-2-oxoethyl]-3,5-difluoro-2-methylphenoxy]-N-methylquinoline-6-carboxamide is sourced from PubChem (CID 171645434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).