3-amino-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

C27H26F2N4O2S — CID 143669765

IUPAC3-amino-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2cncnc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1N)C1CCCCC1
InChIInChI=1S/C27H26F2N4O2S/c1-35-22-10-7-16(18-12-31-15-32-13-18)11-17(22)14-33(19-5-3-2-4-6-19)27(34)26-24(30)23-20(28)8-9-21(29)25(23)36-26/h7-13,15,19H,2-6,14,30H2,1H3
InChIKeyFBHOPZXAXCNRDV-UHFFFAOYSA-N
MW508.59 g/mol
LogP6.20
Rot. Bonds6

About 3-amino-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

3-amino-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 143669765) has the molecular formula C27H26F2N4O2S and a molecular weight of 508.59 g/mol. Its IUPAC name is 3-amino-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID143669765
Molecular FormulaC27H26F2N4O2S
Molecular Weight508.59 g/mol
Exact Mass508.17
IUPAC Name3-amino-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2cncnc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1N)C1CCCCC1
InChIInChI=1S/C27H26F2N4O2S/c1-35-22-10-7-16(18-12-31-15-32-13-18)11-17(22)14-33(19-5-3-2-4-6-19)27(34)26-24(30)23-20(28)8-9-21(29)25(23)36-26/h7-13,15,19H,2-6,14,30H2,1H3
InChIKeyFBHOPZXAXCNRDV-UHFFFAOYSA-N
XLogP6.20
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4,7-difluoro-3-methyl-1-benzothiophene-2-carboxamide;methanamine
CID 143669710
3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 71097545
4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid
CID 143669592
4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]methyl]-3-methyl-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide
CID 143670250
3-chloro-N-cyclohexyl-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 143520327
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid
CID 69233763
tert-butyl N-[4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-N-methylcarbamate
CID 59683462
N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-3-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 143670449
3-chloro-N-cyclohexyl-4,7-difluoro-N-[[2-methoxy-5-(4-methylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide;N-[1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine;ethane;formaldehyde
CID 143669691
methyl 3-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]-6-ethylcyclohepta-1,3,5-triene-1-carboxylate
CID 143670421
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]amino]cyclohexyl]methyl carbamate
CID 69166309
N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 88947926

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 143669765) is 3-amino-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is COc1ccc(-c2cncnc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1N)C1CCCCC1.
What is the InChIKey of 3-amino-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is FBHOPZXAXCNRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O2S/c1-35-22-10-7-16(18-12-31-15-32-13-18)11-17(22)14-33(19-5-3-2-4-6-19)27(34)26-24(30)23-20(28)8-9-21(29)25(23)36-26/h7-13,15,19H,2-6,14,30H2,1H3.
What are the key properties of 3-amino-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
3-amino-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 508.59 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143669765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).