3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-N-[(3-chloro-4-methyl-1-benzothiophen-2-yl)methyl]-4-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine

C124H133Cl4F6N13O7S4 — CID 161136843

IUPAC3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-N-[(3-chloro-4-methyl-1-benzothiophen-2-yl)methyl]-4-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
SMILESCCc1cc(-c2ccc(OC)c(CN(C(=O)c3sc4c(F)ccc(F)c4c3Cl)C3CCC(NC)CC3)c2)ccn1.CNC1CCC(N(Cc2cc(-c3cc(C)nc(C)c3)ccc2OC)Cc2sc3cccc(C)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccnc(C)c3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccnc(N(C)C)c3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C32H38ClN3OS.C31H33ClF2N4O2S.C31H32ClF2N3O2S.C30H30ClF2N3O2S/c1-20-7-6-8-29-31(20)32(33)30(38-29)19-36(27-12-10-26(34-4)11-13-27)18-25-17-23(9-14-28(25)37-5)24-15-21(2)35-22(3)16-24;1-35-21-6-8-22(9-7-21)38(31(39)30-28(32)27-23(33)10-11-24(34)29(27)41-30)17-20-15-18(5-12-25(20)40-4)19-13-14-36-26(16-19)37(2)3;1-4-21-16-19(13-14-36-21)18-5-12-26(39-3)20(15-18)17-37(23-8-6-22(35-2)7-9-23)31(38)30-28(32)27-24(33)10-11-25(34)29(27)40-30;1-17-14-19(12-13-35-17)18-4-11-25(38-3)20(15-18)16-36(22-7-5-21(34-2)6-8-22)30(37)29-27(31)26-23(32)9-10-24(33)28(26)39-29/h6-9,14-17,26-27,34H,10-13,18-19H2,1-5H3;5,10-16,21-22,35H,6-9,17H2,1-4H3;5,10-16,22-23,35H,4,6-9,17H2,1-3H3;4,9-15,21-22,34H,5-8,16H2,1-3H3
InChIKeyUMXGLMXYVRGFGX-UHFFFAOYSA-N
MW2301.58 g/mol
LogP30.25
Rot. Bonds31

About 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-N-[(3-chloro-4-methyl-1-benzothiophen-2-yl)methyl]-4-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine

3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-N-[(3-chloro-4-methyl-1-benzothiophen-2-yl)methyl]-4-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine (PubChem CID 161136843) has the molecular formula C124H133Cl4F6N13O7S4 and a molecular weight of 2301.58 g/mol. Its IUPAC name is 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-N-[(3-chloro-4-methyl-1-benzothiophen-2-yl)methyl]-4-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-N-[(3-chloro-4-methyl-1-benzothiophen-2-yl)methyl]-4-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
PubChem CID161136843
Molecular FormulaC124H133Cl4F6N13O7S4
Molecular Weight2301.58 g/mol
Exact Mass2297.80
IUPAC Name3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-N-[(3-chloro-4-methyl-1-benzothiophen-2-yl)methyl]-4-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
SMILESCCc1cc(-c2ccc(OC)c(CN(C(=O)c3sc4c(F)ccc(F)c4c3Cl)C3CCC(NC)CC3)c2)ccn1.CNC1CCC(N(Cc2cc(-c3cc(C)nc(C)c3)ccc2OC)Cc2sc3cccc(C)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccnc(C)c3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccnc(N(C)C)c3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C32H38ClN3OS.C31H33ClF2N4O2S.C31H32ClF2N3O2S.C30H30ClF2N3O2S/c1-20-7-6-8-29-31(20)32(33)30(38-29)19-36(27-12-10-26(34-4)11-13-27)18-25-17-23(9-14-28(25)37-5)24-15-21(2)35-22(3)16-24;1-35-21-6-8-22(9-7-21)38(31(39)30-28(32)27-23(33)10-11-24(34)29(27)41-30)17-20-15-18(5-12-25(20)40-4)19-13-14-36-26(16-19)37(2)3;1-4-21-16-19(13-14-36-21)18-5-12-26(39-3)20(15-18)17-37(23-8-6-22(35-2)7-9-23)31(38)30-28(32)27-24(33)10-11-25(34)29(27)40-30;1-17-14-19(12-13-35-17)18-4-11-25(38-3)20(15-18)16-36(22-7-5-21(34-2)6-8-22)30(37)29-27(31)26-23(32)9-10-24(33)28(26)39-29/h6-9,14-17,26-27,34H,10-13,18-19H2,1-5H3;5,10-16,21-22,35H,6-9,17H2,1-4H3;5,10-16,22-23,35H,4,6-9,17H2,1-3H3;4,9-15,21-22,34H,5-8,16H2,1-3H3
InChIKeyUMXGLMXYVRGFGX-UHFFFAOYSA-N
XLogP30.25
TPSA204.01 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds31
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002301.58
LogP ≤ 530.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-N-[(3-chloro-4-methyl-1-benzothiophen-2-yl)methyl]-4-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-N-[(3-chloro-4-methyl-1-benzothiophen-2-yl)methyl]-4-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-N-[(3-chloro-4-methyl-1-benzothiophen-2-yl)methyl]-4-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine (CID 161136843) is 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-N-[(3-chloro-4-methyl-1-benzothiophen-2-yl)methyl]-4-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-N-[(3-chloro-4-methyl-1-benzothiophen-2-yl)methyl]-4-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-N-[(3-chloro-4-methyl-1-benzothiophen-2-yl)methyl]-4-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine is CCc1cc(-c2ccc(OC)c(CN(C(=O)c3sc4c(F)ccc(F)c4c3Cl)C3CCC(NC)CC3)c2)ccn1.CNC1CCC(N(Cc2cc(-c3cc(C)nc(C)c3)ccc2OC)Cc2sc3cccc(C)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccnc(C)c3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccnc(N(C)C)c3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.
What is the InChIKey of 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-N-[(3-chloro-4-methyl-1-benzothiophen-2-yl)methyl]-4-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine?
The InChIKey is UMXGLMXYVRGFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3OS.C31H33ClF2N4O2S.C31H32ClF2N3O2S.C30H30ClF2N3O2S/c1-20-7-6-8-29-31(20)32(33)30(38-29)19-36(27-12-10-26(34-4)11-13-27)18-25-17-23(9-14-28(25)37-5)24-15-21(2)35-22(3)16-24;1-35-21-6-8-22(9-7-21)38(31(39)30-28(32)27-23(33)10-11-24(34)29(27)41-30)17-20-15-18(5-12-25(20)40-4)19-13-14-36-26(16-19)37(2)3;1-4-21-16-19(13-14-36-21)18-5-12-26(39-3)20(15-18)17-37(23-8-6-22(35-2)7-9-23)31(38)30-28(32)27-24(33)10-11-25(34)29(27)40-30;1-17-14-19(12-13-35-17)18-4-11-25(38-3)20(15-18)16-36(22-7-5-21(34-2)6-8-22)30(37)29-27(31)26-23(32)9-10-24(33)28(26)39-29/h6-9,14-17,26-27,34H,10-13,18-19H2,1-5H3;5,10-16,21-22,35H,6-9,17H2,1-4H3;5,10-16,22-23,35H,4,6-9,17H2,1-3H3;4,9-15,21-22,34H,5-8,16H2,1-3H3.
What are the key properties of 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-N-[(3-chloro-4-methyl-1-benzothiophen-2-yl)methyl]-4-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine?
3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-N-[(3-chloro-4-methyl-1-benzothiophen-2-yl)methyl]-4-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine has a molecular weight of 2301.58 g/mol, XLogP of 30.25, 31 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2-ethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-N-[(3-chloro-4-methyl-1-benzothiophen-2-yl)methyl]-4-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 161136843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).