7-fluoro-5-methyl-3-[1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethenylamino]-1-benzofuran-2-carboxamide

C25H28FN3O2 — CID 143084429

IUPAC7-fluoro-5-methyl-3-[1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethenylamino]-1-benzofuran-2-carboxamide
SMILESC=C(Nc1c(C(N)=O)oc2c(F)cc(C)cc12)c1cccc(CN2CCCCC2C)c1
InChIInChI=1S/C25H28FN3O2/c1-15-11-20-22(24(25(27)30)31-23(20)21(26)12-15)28-17(3)19-9-6-8-18(13-19)14-29-10-5-4-7-16(29)2/h6,8-9,11-13,16,28H,3-5,7,10,14H2,1-2H3,(H2,27,30)
InChIKeyYSQAWZSLEQBLHJ-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.44
Rot. Bonds6

About 7-fluoro-5-methyl-3-[1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethenylamino]-1-benzofuran-2-carboxamide

7-fluoro-5-methyl-3-[1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethenylamino]-1-benzofuran-2-carboxamide (PubChem CID 143084429) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 7-fluoro-5-methyl-3-[1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethenylamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-fluoro-5-methyl-3-[1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethenylamino]-1-benzofuran-2-carboxamide
PubChem CID143084429
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name7-fluoro-5-methyl-3-[1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethenylamino]-1-benzofuran-2-carboxamide
SMILESC=C(Nc1c(C(N)=O)oc2c(F)cc(C)cc12)c1cccc(CN2CCCCC2C)c1
InChIInChI=1S/C25H28FN3O2/c1-15-11-20-22(24(25(27)30)31-23(20)21(26)12-15)28-17(3)19-9-6-8-18(13-19)14-29-10-5-4-7-16(29)2/h6,8-9,11-13,16,28H,3-5,7,10,14H2,1-2H3,(H2,27,30)
InChIKeyYSQAWZSLEQBLHJ-UHFFFAOYSA-N
XLogP5.44
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-fluoro-5-methyl-3-[1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethenylamino]-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

N-(2,6-dimethylphenyl)-3-[[(2R)-2-methylpyrrolidin-1-yl]methyl]benzamide
CID 95131755
3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid
CID 122030312
N-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 92627414
[2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970904
ethyl 1-[(3-carbamoylphenyl)methyl]piperidine-2-carboxylate
CID 115280703
2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide
CID 46951966
tert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 94375785
3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzamide;hydrochloride
CID 119911778
3-[[2-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzamide;hydrochloride
CID 119928553
2-(2,6-dimethylquinolin-4-yl)oxy-N-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]acetamide
CID 124582290
3-[[(2S)-2-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294022
N-(1-methylindazol-3-yl)-3-[[(2S)-2-methylpyrrolidin-1-yl]methyl]benzamide
CID 95197391

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-methyl-3-[1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethenylamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 7-fluoro-5-methyl-3-[1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethenylamino]-1-benzofuran-2-carboxamide (CID 143084429) is 7-fluoro-5-methyl-3-[1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethenylamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-fluoro-5-methyl-3-[1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethenylamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-fluoro-5-methyl-3-[1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethenylamino]-1-benzofuran-2-carboxamide is C=C(Nc1c(C(N)=O)oc2c(F)cc(C)cc12)c1cccc(CN2CCCCC2C)c1.
What is the InChIKey of 7-fluoro-5-methyl-3-[1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethenylamino]-1-benzofuran-2-carboxamide?
The InChIKey is YSQAWZSLEQBLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-15-11-20-22(24(25(27)30)31-23(20)21(26)12-15)28-17(3)19-9-6-8-18(13-19)14-29-10-5-4-7-16(29)2/h6,8-9,11-13,16,28H,3-5,7,10,14H2,1-2H3,(H2,27,30).
What are the key properties of 7-fluoro-5-methyl-3-[1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethenylamino]-1-benzofuran-2-carboxamide?
7-fluoro-5-methyl-3-[1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethenylamino]-1-benzofuran-2-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-methyl-3-[1-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethenylamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 143084429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).