N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide

C₃₅H₄₂FN₇O₄S — CID 155514438

About N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide

N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (PubChem CID 155514438) has the molecular formula C₃₅H₄₂FN₇O₄S and a molecular weight of 675.83 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 155514438
• Molecular Formula: C₃₅H₄₂FN₇O₄S
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.30
• IUPAC Name: N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
• SMILES: COc1cc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(CCC(C)C)s4)n(C)c3)cn2)ccc1F
• InChI: InChI=1S/C35H42FN7O4S/c1-22(2)8-15-30-31(34(46)37-16-7-17-42(3)4)40-35(48-30)41-33(45)28-19-26(21-43(28)5)39-32(44)24-11-13-25(38-20-24)12-9-23-10-14-27(36)29(18-23)47-6/h9-14,18-22H,7-8,15-17H2,1-6H3,(H,37,46)(H,39,44)(H,40,41,45)/b12-9+
• InChIKey: CVDAFSKHYWBDAF-FMIVXFBMSA-N
• XLogP: 5.97
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (CID 155514438) is N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is COc1cc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(CCC(C)C)s4)n(C)c3)cn2)ccc1F.

What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?

The InChIKey is CVDAFSKHYWBDAF-FMIVXFBMSA-N. The full InChI is InChI=1S/C35H42FN7O4S/c1-22(2)8-15-30-31(34(46)37-16-7-17-42(3)4)40-35(48-30)41-33(45)28-19-26(21-43(28)5)39-32(44)24-11-13-25(38-20-24)12-9-23-10-14-27(36)29(18-23)47-6/h9-14,18-22H,7-8,15-17H2,1-6H3,(H,37,46)(H,39,44)(H,40,41,45)/b12-9+.

What are the key properties of N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?

N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 675.83 g/mol, XLogP of 5.97, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155514438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155514438 — identifiers, structure, computed properties (public domain)

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