6-[[4-[3-[[(7-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]phenyl]-2-pyridinyl]methyl]-N-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]-3,7-dimethyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C60H62F2N6O2S2 — CID 142391884

IUPAC6-[[4-[3-[[(7-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]phenyl]-2-pyridinyl]methyl]-N-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]-3,7-dimethyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cccc(-c3ccnc(Cc4ccc5c(C)c(C(=O)N(Cc6cccc(-c7ccncc7F)c6)C6CCC(NC)CC6)sc5c4C)c3)c2)C(=O)c2sc3c(F)cccc3c2C)CC1
InChIInChI=1S/C60H62F2N6O2S2/c1-36-41(15-24-51-38(3)56(71-55(36)51)59(69)68(49-22-18-46(64-5)19-23-49)35-40-10-7-12-44(30-40)52-26-27-65-33-54(52)62)31-47-32-43(25-28-66-47)42-11-6-9-39(29-42)34-67(48-20-16-45(63-4)17-21-48)60(70)57-37(2)50-13-8-14-53(61)58(50)72-57/h6-15,24-30,32-33,45-46,48-49,63-64H,16-23,31,34-35H2,1-5H3
InChIKeyMCGVNKYGAWUYKD-UHFFFAOYSA-N
MW1001.33 g/mol
LogP13.38
Rot. Bonds14

About 6-[[4-[3-[[(7-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]phenyl]-2-pyridinyl]methyl]-N-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]-3,7-dimethyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

6-[[4-[3-[[(7-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]phenyl]-2-pyridinyl]methyl]-N-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]-3,7-dimethyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 142391884) has the molecular formula C60H62F2N6O2S2 and a molecular weight of 1001.33 g/mol. Its IUPAC name is 6-[[4-[3-[[(7-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]phenyl]-2-pyridinyl]methyl]-N-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]-3,7-dimethyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-[[4-[3-[[(7-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]phenyl]-2-pyridinyl]methyl]-N-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]-3,7-dimethyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID142391884
Molecular FormulaC60H62F2N6O2S2
Molecular Weight1001.33 g/mol
Exact Mass1000.43
IUPAC Name6-[[4-[3-[[(7-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]phenyl]-2-pyridinyl]methyl]-N-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]-3,7-dimethyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cccc(-c3ccnc(Cc4ccc5c(C)c(C(=O)N(Cc6cccc(-c7ccncc7F)c6)C6CCC(NC)CC6)sc5c4C)c3)c2)C(=O)c2sc3c(F)cccc3c2C)CC1
InChIInChI=1S/C60H62F2N6O2S2/c1-36-41(15-24-51-38(3)56(71-55(36)51)59(69)68(49-22-18-46(64-5)19-23-49)35-40-10-7-12-44(30-40)52-26-27-65-33-54(52)62)31-47-32-43(25-28-66-47)42-11-6-9-39(29-42)34-67(48-20-16-45(63-4)17-21-48)60(70)57-37(2)50-13-8-14-53(61)58(50)72-57/h6-15,24-30,32-33,45-46,48-49,63-64H,16-23,31,34-35H2,1-5H3
InChIKeyMCGVNKYGAWUYKD-UHFFFAOYSA-N
XLogP13.38
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.33
LogP ≤ 513.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[4-[3-[[(7-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]phenyl]-2-pyridinyl]methyl]-N-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]-3,7-dimethyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46237171
6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46237299
6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46237300
N,N,5,7-tetramethyl-3-(4-(2-(2-(pyridin-2-yl)acetamido)ethyl)phenyl)benzo[b]thiophene-2-carboxamide
CID 53320544
N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 71456834
3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-N-[(2-methyl-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 25026039
N-(2-amino-2-oxoethyl)-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]pyridine-4-carboxamide
CID 59193864
3-chloro-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 59683575
[(2R,4aS)-2-(methylamino)-8-pyridin-4-yl-2,3,4,4a,6,10b-hexahydro-1H-phenanthridin-5-yl]-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methanone
CID 68348918
3-chloro-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 68354228
3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-N-[(2-methyl-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 68354229
N-[4-[benzyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-3-chloro-7-fluoro-4-methyl-N-[(2-methyl-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 68354338

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-[[(7-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]phenyl]-2-pyridinyl]methyl]-N-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]-3,7-dimethyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-[[4-[3-[[(7-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]phenyl]-2-pyridinyl]methyl]-N-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]-3,7-dimethyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 142391884) is 6-[[4-[3-[[(7-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]phenyl]-2-pyridinyl]methyl]-N-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]-3,7-dimethyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-[[4-[3-[[(7-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]phenyl]-2-pyridinyl]methyl]-N-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]-3,7-dimethyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-[[4-[3-[[(7-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]phenyl]-2-pyridinyl]methyl]-N-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]-3,7-dimethyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cccc(-c3ccnc(Cc4ccc5c(C)c(C(=O)N(Cc6cccc(-c7ccncc7F)c6)C6CCC(NC)CC6)sc5c4C)c3)c2)C(=O)c2sc3c(F)cccc3c2C)CC1.
What is the InChIKey of 6-[[4-[3-[[(7-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]phenyl]-2-pyridinyl]methyl]-N-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]-3,7-dimethyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is MCGVNKYGAWUYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H62F2N6O2S2/c1-36-41(15-24-51-38(3)56(71-55(36)51)59(69)68(49-22-18-46(64-5)19-23-49)35-40-10-7-12-44(30-40)52-26-27-65-33-54(52)62)31-47-32-43(25-28-66-47)42-11-6-9-39(29-42)34-67(48-20-16-45(63-4)17-21-48)60(70)57-37(2)50-13-8-14-53(61)58(50)72-57/h6-15,24-30,32-33,45-46,48-49,63-64H,16-23,31,34-35H2,1-5H3.
What are the key properties of 6-[[4-[3-[[(7-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]phenyl]-2-pyridinyl]methyl]-N-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]-3,7-dimethyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
6-[[4-[3-[[(7-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]phenyl]-2-pyridinyl]methyl]-N-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]-3,7-dimethyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 1001.33 g/mol, XLogP of 13.38, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[3-[[(7-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]phenyl]-2-pyridinyl]methyl]-N-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]-3,7-dimethyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 142391884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).