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

C28H27ClF2N4O2S — CID 59683511

IUPAC3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3cncnc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C28H27ClF2N4O2S/c1-32-19-4-6-20(7-5-19)35(28(36)27-25(29)24-21(30)8-9-22(31)26(24)38-27)14-17-11-16(3-10-23(17)37-2)18-12-33-15-34-13-18/h3,8-13,15,19-20,32H,4-7,14H2,1-2H3
InChIKeyGWDSHMSABGIZLO-UHFFFAOYSA-N
MW557.07 g/mol
LogP6.47
Rot. Bonds7

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

3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 59683511) has the molecular formula C28H27ClF2N4O2S and a molecular weight of 557.07 g/mol. Its IUPAC name is 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID59683511
Molecular FormulaC28H27ClF2N4O2S
Molecular Weight557.07 g/mol
Exact Mass556.15
IUPAC Name3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3cncnc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C28H27ClF2N4O2S/c1-32-19-4-6-20(7-5-19)35(28(36)27-25(29)24-21(30)8-9-22(31)26(24)38-27)14-17-11-16(3-10-23(17)37-2)18-12-33-15-34-13-18/h3,8-13,15,19-20,32H,4-7,14H2,1-2H3
InChIKeyGWDSHMSABGIZLO-UHFFFAOYSA-N
XLogP6.47
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.07
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 59683511) is 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3cncnc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.
What is the InChIKey of 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is GWDSHMSABGIZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N4O2S/c1-32-19-4-6-20(7-5-19)35(28(36)27-25(29)24-21(30)8-9-22(31)26(24)38-27)14-17-11-16(3-10-23(17)37-2)18-12-33-15-34-13-18/h3,8-13,15,19-20,32H,4-7,14H2,1-2H3.
What are the key properties of 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 557.07 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59683511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).