3-(2,2-difluorobut-3-enylamino)-2-(ethylideneamino)-5-[3-[5-fluoro-2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-N-[(3S)-3-methyl-1-(oxepan-4-yl)piperidin-4-yl]benzamide

C37H47F3N6O4 — CID 176946074

IUPAC3-(2,2-difluorobut-3-enylamino)-2-(ethylideneamino)-5-[3-[5-fluoro-2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-N-[(3S)-3-methyl-1-(oxepan-4-yl)piperidin-4-yl]benzamide
SMILESC=CC(F)(F)CNc1cc(C#CCNc2cc(F)c(C(=O)NC)cc2OC)cc(C(=O)NC2CCN(C3CCCOCC3)C[C@@H]2C)c1/N=C/C
InChIInChI=1S/C37H47F3N6O4/c1-6-37(39,40)23-44-32-19-25(10-8-14-43-31-21-29(38)27(35(47)41-4)20-33(31)49-5)18-28(34(32)42-7-2)36(48)45-30-12-15-46(22-24(30)3)26-11-9-16-50-17-13-26/h6-7,18-21,24,26,30,43-44H,1,9,11-17,22-23H2,2-5H3,(H,41,47)(H,45,48)/b42-7+/t24-,26?,30?/m0/s1
InChIKeyORSCFNVPMLHSJF-NJGSLYJLSA-N
MW696.82 g/mol
LogP5.62
Rot. Bonds12

About 3-(2,2-difluorobut-3-enylamino)-2-(ethylideneamino)-5-[3-[5-fluoro-2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-N-[(3S)-3-methyl-1-(oxepan-4-yl)piperidin-4-yl]benzamide

3-(2,2-difluorobut-3-enylamino)-2-(ethylideneamino)-5-[3-[5-fluoro-2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-N-[(3S)-3-methyl-1-(oxepan-4-yl)piperidin-4-yl]benzamide (PubChem CID 176946074) has the molecular formula C37H47F3N6O4 and a molecular weight of 696.82 g/mol. Its IUPAC name is 3-(2,2-difluorobut-3-enylamino)-2-(ethylideneamino)-5-[3-[5-fluoro-2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-N-[(3S)-3-methyl-1-(oxepan-4-yl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-(2,2-difluorobut-3-enylamino)-2-(ethylideneamino)-5-[3-[5-fluoro-2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-N-[(3S)-3-methyl-1-(oxepan-4-yl)piperidin-4-yl]benzamide
PubChem CID176946074
Molecular FormulaC37H47F3N6O4
Molecular Weight696.82 g/mol
Exact Mass696.36
IUPAC Name3-(2,2-difluorobut-3-enylamino)-2-(ethylideneamino)-5-[3-[5-fluoro-2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-N-[(3S)-3-methyl-1-(oxepan-4-yl)piperidin-4-yl]benzamide
SMILESC=CC(F)(F)CNc1cc(C#CCNc2cc(F)c(C(=O)NC)cc2OC)cc(C(=O)NC2CCN(C3CCCOCC3)C[C@@H]2C)c1/N=C/C
InChIInChI=1S/C37H47F3N6O4/c1-6-37(39,40)23-44-32-19-25(10-8-14-43-31-21-29(38)27(35(47)41-4)20-33(31)49-5)18-28(34(32)42-7-2)36(48)45-30-12-15-46(22-24(30)3)26-11-9-16-50-17-13-26/h6-7,18-21,24,26,30,43-44H,1,9,11-17,22-23H2,2-5H3,(H,41,47)(H,45,48)/b42-7+/t24-,26?,30?/m0/s1
InChIKeyORSCFNVPMLHSJF-NJGSLYJLSA-N
XLogP5.62
TPSA116.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.82
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methyl-1-(oxan-4-yl)-4-sulfanylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
CID 176945936
CID 176945949
CID 176945949
N-(1,3-dimethylpiperidin-4-yl)-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
CID 176946033
6-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
CID 176945964
CID 176945919
CID 176945919
2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzamide
CID 60820882
4-[[4-[3-[(dimethylamino)methyl]-2-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
CID 134301491
6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
CID 176946039
2-fluoro-4,5-dimethoxy-N-(2-methylpiperidin-3-yl)benzamide;hydrochloride
CID 120576347
4-(2,2-dimethylpropylamino)-2-fluoro-5-(isocyanomethoxy)-N-methylbenzamide
CID 172535557
N-[2-(aminomethyl)cyclopentyl]-2-fluoro-4,5-dimethoxybenzamide;hydrochloride
CID 119601070
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methyloxolan-3-yl)benzamide
CID 82736858

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluorobut-3-enylamino)-2-(ethylideneamino)-5-[3-[5-fluoro-2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-N-[(3S)-3-methyl-1-(oxepan-4-yl)piperidin-4-yl]benzamide?
The IUPAC name of 3-(2,2-difluorobut-3-enylamino)-2-(ethylideneamino)-5-[3-[5-fluoro-2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-N-[(3S)-3-methyl-1-(oxepan-4-yl)piperidin-4-yl]benzamide (CID 176946074) is 3-(2,2-difluorobut-3-enylamino)-2-(ethylideneamino)-5-[3-[5-fluoro-2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-N-[(3S)-3-methyl-1-(oxepan-4-yl)piperidin-4-yl]benzamide.
What is the SMILES notation for 3-(2,2-difluorobut-3-enylamino)-2-(ethylideneamino)-5-[3-[5-fluoro-2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-N-[(3S)-3-methyl-1-(oxepan-4-yl)piperidin-4-yl]benzamide?
The canonical SMILES for 3-(2,2-difluorobut-3-enylamino)-2-(ethylideneamino)-5-[3-[5-fluoro-2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-N-[(3S)-3-methyl-1-(oxepan-4-yl)piperidin-4-yl]benzamide is C=CC(F)(F)CNc1cc(C#CCNc2cc(F)c(C(=O)NC)cc2OC)cc(C(=O)NC2CCN(C3CCCOCC3)C[C@@H]2C)c1/N=C/C.
What is the InChIKey of 3-(2,2-difluorobut-3-enylamino)-2-(ethylideneamino)-5-[3-[5-fluoro-2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-N-[(3S)-3-methyl-1-(oxepan-4-yl)piperidin-4-yl]benzamide?
The InChIKey is ORSCFNVPMLHSJF-NJGSLYJLSA-N. The full InChI is InChI=1S/C37H47F3N6O4/c1-6-37(39,40)23-44-32-19-25(10-8-14-43-31-21-29(38)27(35(47)41-4)20-33(31)49-5)18-28(34(32)42-7-2)36(48)45-30-12-15-46(22-24(30)3)26-11-9-16-50-17-13-26/h6-7,18-21,24,26,30,43-44H,1,9,11-17,22-23H2,2-5H3,(H,41,47)(H,45,48)/b42-7+/t24-,26?,30?/m0/s1.
What are the key properties of 3-(2,2-difluorobut-3-enylamino)-2-(ethylideneamino)-5-[3-[5-fluoro-2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-N-[(3S)-3-methyl-1-(oxepan-4-yl)piperidin-4-yl]benzamide?
3-(2,2-difluorobut-3-enylamino)-2-(ethylideneamino)-5-[3-[5-fluoro-2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-N-[(3S)-3-methyl-1-(oxepan-4-yl)piperidin-4-yl]benzamide has a molecular weight of 696.82 g/mol, XLogP of 5.62, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluorobut-3-enylamino)-2-(ethylideneamino)-5-[3-[5-fluoro-2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-N-[(3S)-3-methyl-1-(oxepan-4-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 176946074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).