3-ethynyl-N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]benzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide

C41H34F2N6O2 — CID 123337602

IUPAC3-ethynyl-N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]benzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide
SMILESC#Cc1cccc(C(=O)Nc2cc(F)cc(N(C)c3cccnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)cc(N(C)c3cccnc3)c2)c1
InChIInChI=1S/C21H16FN3O.C20H18FN3O/c1-3-15-6-4-7-16(10-15)21(26)24-18-11-17(22)12-20(13-18)25(2)19-8-5-9-23-14-19;1-14-5-3-6-15(9-14)20(25)23-17-10-16(21)11-19(12-17)24(2)18-7-4-8-22-13-18/h1,4-14H,2H3,(H,24,26);3-13H,1-2H3,(H,23,25)
InChIKeyBQVVFBUYVQTDMW-UHFFFAOYSA-N
MW680.76 g/mol
LogP8.77
Rot. Bonds8

About 3-ethynyl-N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]benzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide

3-ethynyl-N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]benzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide (PubChem CID 123337602) has the molecular formula C41H34F2N6O2 and a molecular weight of 680.76 g/mol. Its IUPAC name is 3-ethynyl-N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]benzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide.

Molecular Properties

Compound Name3-ethynyl-N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]benzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide
PubChem CID123337602
Molecular FormulaC41H34F2N6O2
Molecular Weight680.76 g/mol
Exact Mass680.27
IUPAC Name3-ethynyl-N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]benzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide
SMILESC#Cc1cccc(C(=O)Nc2cc(F)cc(N(C)c3cccnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)cc(N(C)c3cccnc3)c2)c1
InChIInChI=1S/C21H16FN3O.C20H18FN3O/c1-3-15-6-4-7-16(10-15)21(26)24-18-11-17(22)12-20(13-18)25(2)19-8-5-9-23-14-19;1-14-5-3-6-15(9-14)20(25)23-17-10-16(21)11-19(12-17)24(2)18-7-4-8-22-13-18/h1,4-14H,2H3,(H,24,26);3-13H,1-2H3,(H,23,25)
InChIKeyBQVVFBUYVQTDMW-UHFFFAOYSA-N
XLogP8.77
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[butyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide;N-[3-[ethyl(pyridin-3-yl)amino]phenyl]-3-ethynylbenzamide;N-[3-[ethyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide;3-ethynyl-N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]benzamide;methane
CID 162258801
N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide;N-[3-[ethyl(pyridin-3-yl)amino]-5-fluorophenyl]-3-methylbenzamide
CID 123209020
N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;N-[4-chloro-3-[pyrimidin-5-yl(trideuteriomethyl)amino]phenyl]-3-methylbenzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-4-carboxamide;methane
CID 159234077
2-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-1-(3-methylphenyl)ethanone
CID 58337531
3-chloro-N-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]benzamide
CID 58337699
ethane;3-methyl-N-pyridin-3-ylbenzamide
CID 145409327
5-chloro-2-fluoro-N-(3-pyridin-3-yloxyphenyl)benzamide;N-[4-chloro-3-[pyrimidin-5-yl(trideuteriomethyl)amino]phenyl]-3-ethynylbenzamide;N-(3-cyano-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-[3-[ethyl(pyridin-3-yl)amino]phenyl]-3-ethynylbenzamide;3-ethynyl-N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide
CID 161198907
N-(3-amino-5-fluorophenyl)-3-methylbenzamide
CID 107334074
N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide
CID 123377102
3-ethynyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide;bis(3-methyl-N-(6-pyridin-3-yloxy-2-pyridinyl)benzamide);3-methyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]benzamide
CID 123844898
3-(1,1-difluoroethoxy)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;2-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-4-carboxamide;N-[3-[ethyl(pyridin-3-yl)amino]-5-fluorophenyl]-3-ethynylbenzamide;3-ethynyl-N-[3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]benzamide;N-(3-fluoro-5-pyridin-3-yloxyphenyl)-6-methylpyridine-2-carboxamide;N-(3-iodo-5-pyridin-3-yloxyphenyl)-3-methylbenzamide;methane
CID 157356230
3-(dimethylamino)-N-pyridin-3-ylbenzamide
CID 23793187

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]benzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide?
The IUPAC name of 3-ethynyl-N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]benzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide (CID 123337602) is 3-ethynyl-N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]benzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide.
What is the SMILES notation for 3-ethynyl-N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]benzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide?
The canonical SMILES for 3-ethynyl-N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]benzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide is C#Cc1cccc(C(=O)Nc2cc(F)cc(N(C)c3cccnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)cc(N(C)c3cccnc3)c2)c1.
What is the InChIKey of 3-ethynyl-N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]benzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide?
The InChIKey is BQVVFBUYVQTDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O.C20H18FN3O/c1-3-15-6-4-7-16(10-15)21(26)24-18-11-17(22)12-20(13-18)25(2)19-8-5-9-23-14-19;1-14-5-3-6-15(9-14)20(25)23-17-10-16(21)11-19(12-17)24(2)18-7-4-8-22-13-18/h1,4-14H,2H3,(H,24,26);3-13H,1-2H3,(H,23,25).
What are the key properties of 3-ethynyl-N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]benzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide?
3-ethynyl-N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]benzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide has a molecular weight of 680.76 g/mol, XLogP of 8.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]benzamide;N-[3-fluoro-5-[methyl(pyridin-3-yl)amino]phenyl]-3-methylbenzamide is sourced from PubChem (CID 123337602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).