4-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

C26H26F4N4O2S2 — CID 176992559

IUPAC4-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2sc3c(N[C@@H]4CCNC[C@@H]4F)cccc3c2SC(F)(F)F)c(OC)c1
InChIInChI=1S/C26H26F4N4O2S2/c1-31-25(35)15-8-9-19(21(13-15)36-2)33-11-4-7-22-24(38-26(28,29)30)16-5-3-6-20(23(16)37-22)34-18-10-12-32-14-17(18)27/h3,5-6,8-9,13,17-18,32-34H,10-12,14H2,1-2H3,(H,31,35)/t17-,18+/m0/s1
InChIKeyXSXDYFIOZABVEJ-ZWKOTPCHSA-N
MW566.65 g/mol
LogP5.46
Rot. Bonds7

About 4-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

4-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 176992559) has the molecular formula C26H26F4N4O2S2 and a molecular weight of 566.65 g/mol. Its IUPAC name is 4-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
PubChem CID176992559
Molecular FormulaC26H26F4N4O2S2
Molecular Weight566.65 g/mol
Exact Mass566.14
IUPAC Name4-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2sc3c(N[C@@H]4CCNC[C@@H]4F)cccc3c2SC(F)(F)F)c(OC)c1
InChIInChI=1S/C26H26F4N4O2S2/c1-31-25(35)15-8-9-19(21(13-15)36-2)33-11-4-7-22-24(38-26(28,29)30)16-5-3-6-20(23(16)37-22)34-18-10-12-32-14-17(18)27/h3,5-6,8-9,13,17-18,32-34H,10-12,14H2,1-2H3,(H,31,35)/t17-,18+/m0/s1
InChIKeyXSXDYFIOZABVEJ-ZWKOTPCHSA-N
XLogP5.46
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide
CID 172535685
5-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide
CID 172535604
N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-amine
CID 171531316
4-[3-[4-[[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 165373038
4-[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 165373045
3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide
CID 171531571
4-[3-[1-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-N-methylbenzamide
CID 171530966
(3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(methylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
CID 172535952
4-[3-(4-bromo-1-benzothiophen-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 175555472
(3R,4S)-3-fluoro-N-[2-[3-[4-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
CID 172535863
(3S,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-oxo-1λ5-phosphinan-1-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
CID 172535839
(3S,4S)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(4-fluorophenyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine
CID 172536000

Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 176992559) is 4-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(NCC#Cc2sc3c(N[C@@H]4CCNC[C@@H]4F)cccc3c2SC(F)(F)F)c(OC)c1.
What is the InChIKey of 4-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The InChIKey is XSXDYFIOZABVEJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H26F4N4O2S2/c1-31-25(35)15-8-9-19(21(13-15)36-2)33-11-4-7-22-24(38-26(28,29)30)16-5-3-6-20(23(16)37-22)34-18-10-12-32-14-17(18)27/h3,5-6,8-9,13,17-18,32-34H,10-12,14H2,1-2H3,(H,31,35)/t17-,18+/m0/s1.
What are the key properties of 4-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
4-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 566.65 g/mol, XLogP of 5.46, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 176992559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).