2-[N-acetyl-2-fluoro-4-[6-[(4-methoxyphenyl)methoxy]-4-(2-methylpropoxy)-3-pyridinyl]anilino]-N-[2-(dimethylamino)ethyl]-5-(pentafluoro-λ6-sulfanyl)benzamide

C36H40F6N4O5S — CID 175390642

IUPAC2-[N-acetyl-2-fluoro-4-[6-[(4-methoxyphenyl)methoxy]-4-(2-methylpropoxy)-3-pyridinyl]anilino]-N-[2-(dimethylamino)ethyl]-5-(pentafluoro-λ6-sulfanyl)benzamide
SMILESCOc1ccc(COc2cc(OCC(C)C)c(-c3ccc(N(C(C)=O)c4ccc(S(F)(F)(F)(F)F)cc4C(=O)NCCN(C)C)c(F)c3)cn2)cc1
InChIInChI=1S/C36H40F6N4O5S/c1-23(2)21-50-34-19-35(51-22-25-7-10-27(49-6)11-8-25)44-20-30(34)26-9-13-33(31(37)17-26)46(24(3)47)32-14-12-28(52(38,39,40,41)42)18-29(32)36(48)43-15-16-45(4)5/h7-14,17-20,23H,15-16,21-22H2,1-6H3,(H,43,48)
InChIKeyPYXAHRFKDPDBFZ-UHFFFAOYSA-N
MW754.79 g/mol
LogP9.14
Rot. Bonds15

About 2-[N-acetyl-2-fluoro-4-[6-[(4-methoxyphenyl)methoxy]-4-(2-methylpropoxy)-3-pyridinyl]anilino]-N-[2-(dimethylamino)ethyl]-5-(pentafluoro-λ6-sulfanyl)benzamide

2-[N-acetyl-2-fluoro-4-[6-[(4-methoxyphenyl)methoxy]-4-(2-methylpropoxy)-3-pyridinyl]anilino]-N-[2-(dimethylamino)ethyl]-5-(pentafluoro-λ6-sulfanyl)benzamide (PubChem CID 175390642) has the molecular formula C36H40F6N4O5S and a molecular weight of 754.79 g/mol. Its IUPAC name is 2-[N-acetyl-2-fluoro-4-[6-[(4-methoxyphenyl)methoxy]-4-(2-methylpropoxy)-3-pyridinyl]anilino]-N-[2-(dimethylamino)ethyl]-5-(pentafluoro-λ6-sulfanyl)benzamide.

Molecular Properties

Compound Name2-[N-acetyl-2-fluoro-4-[6-[(4-methoxyphenyl)methoxy]-4-(2-methylpropoxy)-3-pyridinyl]anilino]-N-[2-(dimethylamino)ethyl]-5-(pentafluoro-λ6-sulfanyl)benzamide
PubChem CID175390642
Molecular FormulaC36H40F6N4O5S
Molecular Weight754.79 g/mol
Exact Mass754.26
IUPAC Name2-[N-acetyl-2-fluoro-4-[6-[(4-methoxyphenyl)methoxy]-4-(2-methylpropoxy)-3-pyridinyl]anilino]-N-[2-(dimethylamino)ethyl]-5-(pentafluoro-λ6-sulfanyl)benzamide
SMILESCOc1ccc(COc2cc(OCC(C)C)c(-c3ccc(N(C(C)=O)c4ccc(S(F)(F)(F)(F)F)cc4C(=O)NCCN(C)C)c(F)c3)cn2)cc1
InChIInChI=1S/C36H40F6N4O5S/c1-23(2)21-50-34-19-35(51-22-25-7-10-27(49-6)11-8-25)44-20-30(34)26-9-13-33(31(37)17-26)46(24(3)47)32-14-12-28(52(38,39,40,41)42)18-29(32)36(48)43-15-16-45(4)5/h7-14,17-20,23H,15-16,21-22H2,1-6H3,(H,43,48)
InChIKeyPYXAHRFKDPDBFZ-UHFFFAOYSA-N
XLogP9.14
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.79
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[N-acetyl-2-fluoro-4-[6-[(4-methoxyphenyl)methoxy]-4-(2-methylpropoxy)-3-pyridinyl]anilino]-N-[2-(dimethylamino)ethyl]-5-(pentafluoro-λ6-sulfanyl)benzamide with MolForge

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Related Compounds

2-[2-fluoro-4-[6-[(4-methoxyphenyl)methoxy]-4-(2-methylpropoxy)-3-pyridinyl]phenyl]acetic acid
CID 162680685
(4-methoxyphenyl)methyl N-[2-(dimethylamino)ethyl]carbamate
CID 127523781
3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 163362811
3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 163362917
N-[2-(dimethylamino)ethyl]-2-iodo-5-methoxybenzamide
CID 172648728
2-[4-(2-methoxyethoxy)-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-methylpyrimidine-5-carboxylic acid
CID 118947597
1-[2-(dimethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 108868221
2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 42865957
N-[2-(dimethylamino)ethyl]-6-[(4-methoxyphenyl)methylamino]pyridazine-3-carboxamide
CID 109115345
N-[2-[acetyl(propan-2-yl)amino]ethyl]-4-methoxybenzamide
CID 113051986
2-chloro-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
CID 110763480
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 42755338

Frequently Asked Questions

What is the IUPAC name of 2-[N-acetyl-2-fluoro-4-[6-[(4-methoxyphenyl)methoxy]-4-(2-methylpropoxy)-3-pyridinyl]anilino]-N-[2-(dimethylamino)ethyl]-5-(pentafluoro-λ6-sulfanyl)benzamide?
The IUPAC name of 2-[N-acetyl-2-fluoro-4-[6-[(4-methoxyphenyl)methoxy]-4-(2-methylpropoxy)-3-pyridinyl]anilino]-N-[2-(dimethylamino)ethyl]-5-(pentafluoro-λ6-sulfanyl)benzamide (CID 175390642) is 2-[N-acetyl-2-fluoro-4-[6-[(4-methoxyphenyl)methoxy]-4-(2-methylpropoxy)-3-pyridinyl]anilino]-N-[2-(dimethylamino)ethyl]-5-(pentafluoro-λ6-sulfanyl)benzamide.
What is the SMILES notation for 2-[N-acetyl-2-fluoro-4-[6-[(4-methoxyphenyl)methoxy]-4-(2-methylpropoxy)-3-pyridinyl]anilino]-N-[2-(dimethylamino)ethyl]-5-(pentafluoro-λ6-sulfanyl)benzamide?
The canonical SMILES for 2-[N-acetyl-2-fluoro-4-[6-[(4-methoxyphenyl)methoxy]-4-(2-methylpropoxy)-3-pyridinyl]anilino]-N-[2-(dimethylamino)ethyl]-5-(pentafluoro-λ6-sulfanyl)benzamide is COc1ccc(COc2cc(OCC(C)C)c(-c3ccc(N(C(C)=O)c4ccc(S(F)(F)(F)(F)F)cc4C(=O)NCCN(C)C)c(F)c3)cn2)cc1.
What is the InChIKey of 2-[N-acetyl-2-fluoro-4-[6-[(4-methoxyphenyl)methoxy]-4-(2-methylpropoxy)-3-pyridinyl]anilino]-N-[2-(dimethylamino)ethyl]-5-(pentafluoro-λ6-sulfanyl)benzamide?
The InChIKey is PYXAHRFKDPDBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F6N4O5S/c1-23(2)21-50-34-19-35(51-22-25-7-10-27(49-6)11-8-25)44-20-30(34)26-9-13-33(31(37)17-26)46(24(3)47)32-14-12-28(52(38,39,40,41)42)18-29(32)36(48)43-15-16-45(4)5/h7-14,17-20,23H,15-16,21-22H2,1-6H3,(H,43,48).
What are the key properties of 2-[N-acetyl-2-fluoro-4-[6-[(4-methoxyphenyl)methoxy]-4-(2-methylpropoxy)-3-pyridinyl]anilino]-N-[2-(dimethylamino)ethyl]-5-(pentafluoro-λ6-sulfanyl)benzamide?
2-[N-acetyl-2-fluoro-4-[6-[(4-methoxyphenyl)methoxy]-4-(2-methylpropoxy)-3-pyridinyl]anilino]-N-[2-(dimethylamino)ethyl]-5-(pentafluoro-λ6-sulfanyl)benzamide has a molecular weight of 754.79 g/mol, XLogP of 9.14, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-acetyl-2-fluoro-4-[6-[(4-methoxyphenyl)methoxy]-4-(2-methylpropoxy)-3-pyridinyl]anilino]-N-[2-(dimethylamino)ethyl]-5-(pentafluoro-λ6-sulfanyl)benzamide is sourced from PubChem (CID 175390642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).