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

IUPACN-[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
SMILESCOc1cc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(CCC(C)C)s4)n(C)c3)cn2)ccc1F
InChIInChI=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+
InChIKeyCVDAFSKHYWBDAF-FMIVXFBMSA-N
MW675.83 g/mol
LogP5.97
Rot. Bonds15

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 NameN-[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 CID155514438
Molecular FormulaC35H42FN7O4S
Molecular Weight675.83 g/mol
Exact Mass675.30
IUPAC NameN-[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
SMILESCOc1cc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(CCC(C)C)s4)n(C)c3)cn2)ccc1F
InChIInChI=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+
InChIKeyCVDAFSKHYWBDAF-FMIVXFBMSA-N
XLogP5.97
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.83
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).