2-[4-fluoro-5-morpholin-4-yl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile

C36H39F4N5O3S — CID 172535835

IUPAC2-[4-fluoro-5-morpholin-4-yl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile
SMILESN#CCOc1cc(N2CCOCC2)c(F)cc1NCC#Cc1sc2c(NC3CCC(N4CC5(COC5)C4)CC3)cccc2c1CC(F)(F)F
InChIInChI=1S/C36H39F4N5O3S/c37-28-17-30(32(48-14-10-41)18-31(28)44-12-15-46-16-13-44)42-11-2-5-33-27(19-36(38,39)40)26-3-1-4-29(34(26)49-33)43-24-6-8-25(9-7-24)45-20-35(21-45)22-47-23-35/h1,3-4,17-18,24-25,42-43H,6-9,11-16,19-23H2
InChIKeyKEBCQMHANZJHCD-UHFFFAOYSA-N
MW697.80 g/mol
LogP6.40
Rot. Bonds9

About 2-[4-fluoro-5-morpholin-4-yl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile

2-[4-fluoro-5-morpholin-4-yl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile (PubChem CID 172535835) has the molecular formula C36H39F4N5O3S and a molecular weight of 697.80 g/mol. Its IUPAC name is 2-[4-fluoro-5-morpholin-4-yl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-fluoro-5-morpholin-4-yl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile
PubChem CID172535835
Molecular FormulaC36H39F4N5O3S
Molecular Weight697.80 g/mol
Exact Mass697.27
IUPAC Name2-[4-fluoro-5-morpholin-4-yl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile
SMILESN#CCOc1cc(N2CCOCC2)c(F)cc1NCC#Cc1sc2c(NC3CCC(N4CC5(COC5)C4)CC3)cccc2c1CC(F)(F)F
InChIInChI=1S/C36H39F4N5O3S/c37-28-17-30(32(48-14-10-41)18-31(28)44-12-15-46-16-13-44)42-11-2-5-33-27(19-36(38,39)40)26-3-1-4-29(34(26)49-33)43-24-6-8-25(9-7-24)45-20-35(21-45)22-47-23-35/h1,3-4,17-18,24-25,42-43H,6-9,11-16,19-23H2
InChIKeyKEBCQMHANZJHCD-UHFFFAOYSA-N
XLogP6.40
TPSA82.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.80
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-fluoro-5-morpholin-4-yl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine
CID 172535472
1-cyclopropyl-N-[2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine
CID 172535703
2-[5-methylsulfonyl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile
CID 172535461
4-[[4-[[2-[3-[5-fluoro-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one
CID 172535518
2-[2-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-benzothiophen-3-yl]acetonitrile
CID 172535891
4-[[4-[[2-[3-[5-fluoro-2-(isocyanomethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one
CID 172536021
N-[4-[3-[7-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-2-fluoro-5-(isocyanomethoxy)phenyl]sulfonylacetamide
CID 172535944
N-[2-[3-[4-diethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-(oxan-4-yl)piperidin-4-amine
CID 172535542
N-[2-[3-(4-dimethylphosphanyl-5-fluoro-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine
CID 177255404
methyl 5-amino-2-[[4-[3-[7-[(1-cyclopropylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-(2,2,2-trifluoroethoxy)benzoyl]amino]-5-oxopentanoate
CID 172535881
(3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-fluoroanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine
CID 177255339
N-[2-[3-(5-dimethylphosphanyl-4-fluoro-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine
CID 177255363

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-5-morpholin-4-yl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-fluoro-5-morpholin-4-yl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile (CID 172535835) is 2-[4-fluoro-5-morpholin-4-yl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-fluoro-5-morpholin-4-yl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-fluoro-5-morpholin-4-yl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile is N#CCOc1cc(N2CCOCC2)c(F)cc1NCC#Cc1sc2c(NC3CCC(N4CC5(COC5)C4)CC3)cccc2c1CC(F)(F)F.
What is the InChIKey of 2-[4-fluoro-5-morpholin-4-yl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile?
The InChIKey is KEBCQMHANZJHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F4N5O3S/c37-28-17-30(32(48-14-10-41)18-31(28)44-12-15-46-16-13-44)42-11-2-5-33-27(19-36(38,39)40)26-3-1-4-29(34(26)49-33)43-24-6-8-25(9-7-24)45-20-35(21-45)22-47-23-35/h1,3-4,17-18,24-25,42-43H,6-9,11-16,19-23H2.
What are the key properties of 2-[4-fluoro-5-morpholin-4-yl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile?
2-[4-fluoro-5-morpholin-4-yl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile has a molecular weight of 697.80 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-5-morpholin-4-yl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile is sourced from PubChem (CID 172535835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).