N-(4-aminocyclohexyl)-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

C28H26ClF2N3O2S — CID 25025046

IUPACN-(4-aminocyclohexyl)-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccncc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N)CC1
InChIInChI=1S/C28H26ClF2N3O2S/c1-36-23-9-2-17(16-10-12-33-13-11-16)14-18(23)15-34(20-5-3-19(32)4-6-20)28(35)27-25(29)24-21(30)7-8-22(31)26(24)37-27/h2,7-14,19-20H,3-6,15,32H2,1H3
InChIKeyXDOPRSANYQYFTB-UHFFFAOYSA-N
MW542.05 g/mol
LogP6.82
Rot. Bonds6

About N-(4-aminocyclohexyl)-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

N-(4-aminocyclohexyl)-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 25025046) has the molecular formula C28H26ClF2N3O2S and a molecular weight of 542.05 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID25025046
Molecular FormulaC28H26ClF2N3O2S
Molecular Weight542.05 g/mol
Exact Mass541.14
IUPAC NameN-(4-aminocyclohexyl)-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccncc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N)CC1
InChIInChI=1S/C28H26ClF2N3O2S/c1-36-23-9-2-17(16-10-12-33-13-11-16)14-18(23)15-34(20-5-3-19(32)4-6-20)28(35)27-25(29)24-21(30)7-8-22(31)26(24)37-27/h2,7-14,19-20H,3-6,15,32H2,1H3
InChIKeyXDOPRSANYQYFTB-UHFFFAOYSA-N
XLogP6.82
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.05
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 25025046) is N-(4-aminocyclohexyl)-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is COc1ccc(-c2ccncc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is XDOPRSANYQYFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N3O2S/c1-36-23-9-2-17(16-10-12-33-13-11-16)14-18(23)15-34(20-5-3-19(32)4-6-20)28(35)27-25(29)24-21(30)7-8-22(31)26(24)37-27/h2,7-14,19-20H,3-6,15,32H2,1H3.
What are the key properties of N-(4-aminocyclohexyl)-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
N-(4-aminocyclohexyl)-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 542.05 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25025046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).