7-acetyl-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide

C28H27F2N3O3S — CID 118658349

IUPAC7-acetyl-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1ccc(C(C)=O)c2sc(C(=O)Nc3cc(CN4CCC(F)(F)C4)c4ccccc4n3)c(C)c12
InChIInChI=1S/C28H27F2N3O3S/c1-16-24-18(14-36-3)8-9-20(17(2)34)26(24)37-25(16)27(35)32-23-12-19(13-33-11-10-28(29,30)15-33)21-6-4-5-7-22(21)31-23/h4-9,12H,10-11,13-15H2,1-3H3,(H,31,32,35)
InChIKeyWGYBCWJONFXSKY-UHFFFAOYSA-N
MW523.61 g/mol
LogP6.20
Rot. Bonds7

About 7-acetyl-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide

7-acetyl-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 118658349) has the molecular formula C28H27F2N3O3S and a molecular weight of 523.61 g/mol. Its IUPAC name is 7-acetyl-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name7-acetyl-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID118658349
Molecular FormulaC28H27F2N3O3S
Molecular Weight523.61 g/mol
Exact Mass523.17
IUPAC Name7-acetyl-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1ccc(C(C)=O)c2sc(C(=O)Nc3cc(CN4CCC(F)(F)C4)c4ccccc4n3)c(C)c12
InChIInChI=1S/C28H27F2N3O3S/c1-16-24-18(14-36-3)8-9-20(17(2)34)26(24)37-25(16)27(35)32-23-12-19(13-33-11-10-28(29,30)15-33)21-6-4-5-7-22(21)31-23/h4-9,12H,10-11,13-15H2,1-3H3,(H,31,32,35)
InChIKeyWGYBCWJONFXSKY-UHFFFAOYSA-N
XLogP6.20
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 7-acetyl-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide (CID 118658349) is 7-acetyl-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 7-acetyl-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 7-acetyl-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide is COCc1ccc(C(C)=O)c2sc(C(=O)Nc3cc(CN4CCC(F)(F)C4)c4ccccc4n3)c(C)c12.
What is the InChIKey of 7-acetyl-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is WGYBCWJONFXSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O3S/c1-16-24-18(14-36-3)8-9-20(17(2)34)26(24)37-25(16)27(35)32-23-12-19(13-33-11-10-28(29,30)15-33)21-6-4-5-7-22(21)31-23/h4-9,12H,10-11,13-15H2,1-3H3,(H,31,32,35).
What are the key properties of 7-acetyl-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
7-acetyl-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 523.61 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-N-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118658349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).