[4-[[5-chloro-4-fluoro-2-(7-fluoro-1-benzothiophene-2-carbonyl)-6-methoxy-3-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid

C31H30ClF2N3O4S — CID 87719668

IUPAC[4-[[5-chloro-4-fluoro-2-(7-fluoro-1-benzothiophene-2-carbonyl)-6-methoxy-3-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid
SMILESCOc1c(Cl)c(F)c(-c2ccc(C)nc2)c(C(=O)c2cc3cccc(F)c3s2)c1CNC1CCC(N(C)C(=O)O)CC1
InChIInChI=1S/C31H30ClF2N3O4S/c1-16-7-8-18(14-35-16)24-25(28(38)23-13-17-5-4-6-22(33)30(17)42-23)21(29(41-3)26(32)27(24)34)15-36-19-9-11-20(12-10-19)37(2)31(39)40/h4-8,13-14,19-20,36H,9-12,15H2,1-3H3,(H,39,40)
InChIKeyIKCWNXISEDYADZ-UHFFFAOYSA-N
MW614.11 g/mol
LogP7.45
Rot. Bonds8

About [4-[[5-chloro-4-fluoro-2-(7-fluoro-1-benzothiophene-2-carbonyl)-6-methoxy-3-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid

[4-[[5-chloro-4-fluoro-2-(7-fluoro-1-benzothiophene-2-carbonyl)-6-methoxy-3-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid (PubChem CID 87719668) has the molecular formula C31H30ClF2N3O4S and a molecular weight of 614.11 g/mol. Its IUPAC name is [4-[[5-chloro-4-fluoro-2-(7-fluoro-1-benzothiophene-2-carbonyl)-6-methoxy-3-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[[5-chloro-4-fluoro-2-(7-fluoro-1-benzothiophene-2-carbonyl)-6-methoxy-3-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid
PubChem CID87719668
Molecular FormulaC31H30ClF2N3O4S
Molecular Weight614.11 g/mol
Exact Mass613.16
IUPAC Name[4-[[5-chloro-4-fluoro-2-(7-fluoro-1-benzothiophene-2-carbonyl)-6-methoxy-3-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid
SMILESCOc1c(Cl)c(F)c(-c2ccc(C)nc2)c(C(=O)c2cc3cccc(F)c3s2)c1CNC1CCC(N(C)C(=O)O)CC1
InChIInChI=1S/C31H30ClF2N3O4S/c1-16-7-8-18(14-35-16)24-25(28(38)23-13-17-5-4-6-22(33)30(17)42-23)21(29(41-3)26(32)27(24)34)15-36-19-9-11-20(12-10-19)37(2)31(39)40/h4-8,13-14,19-20,36H,9-12,15H2,1-3H3,(H,39,40)
InChIKeyIKCWNXISEDYADZ-UHFFFAOYSA-N
XLogP7.45
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.11
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[[5-chloro-4-fluoro-2-(7-fluoro-1-benzothiophene-2-carbonyl)-6-methoxy-3-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid with MolForge

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Launch Full Analysis

Related Compounds

Hedgehog agonist 1
CID 16678532
3-chloro-4-fluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24953347
3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24953694
3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24954038
3-chloro-4-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24954039
3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24954396
3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24954398
3-chloro-4-fluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24954767
3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24955124
3-chloro-4,7-difluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24955482
N-(4-aminocyclohexyl)-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 25025046
3-chloro-4,7-difluoro-N-[[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 25025437

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-fluoro-2-(7-fluoro-1-benzothiophene-2-carbonyl)-6-methoxy-3-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid?
The IUPAC name of [4-[[5-chloro-4-fluoro-2-(7-fluoro-1-benzothiophene-2-carbonyl)-6-methoxy-3-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid (CID 87719668) is [4-[[5-chloro-4-fluoro-2-(7-fluoro-1-benzothiophene-2-carbonyl)-6-methoxy-3-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid.
What is the SMILES notation for [4-[[5-chloro-4-fluoro-2-(7-fluoro-1-benzothiophene-2-carbonyl)-6-methoxy-3-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid?
The canonical SMILES for [4-[[5-chloro-4-fluoro-2-(7-fluoro-1-benzothiophene-2-carbonyl)-6-methoxy-3-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid is COc1c(Cl)c(F)c(-c2ccc(C)nc2)c(C(=O)c2cc3cccc(F)c3s2)c1CNC1CCC(N(C)C(=O)O)CC1.
What is the InChIKey of [4-[[5-chloro-4-fluoro-2-(7-fluoro-1-benzothiophene-2-carbonyl)-6-methoxy-3-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid?
The InChIKey is IKCWNXISEDYADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF2N3O4S/c1-16-7-8-18(14-35-16)24-25(28(38)23-13-17-5-4-6-22(33)30(17)42-23)21(29(41-3)26(32)27(24)34)15-36-19-9-11-20(12-10-19)37(2)31(39)40/h4-8,13-14,19-20,36H,9-12,15H2,1-3H3,(H,39,40).
What are the key properties of [4-[[5-chloro-4-fluoro-2-(7-fluoro-1-benzothiophene-2-carbonyl)-6-methoxy-3-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid?
[4-[[5-chloro-4-fluoro-2-(7-fluoro-1-benzothiophene-2-carbonyl)-6-methoxy-3-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid has a molecular weight of 614.11 g/mol, XLogP of 7.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-4-fluoro-2-(7-fluoro-1-benzothiophene-2-carbonyl)-6-methoxy-3-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 87719668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).