1-[(6-acetamido-2-pyridinyl)methyl]-5-(2,4-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

C27H24F2N4O4S — CID 59808112

IUPAC1-[(6-acetamido-2-pyridinyl)methyl]-5-(2,4-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCC(=O)Nc1cccc(Cn2cc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)c(C)c2-c2ccc(F)cc2F)n1
InChIInChI=1S/C27H24F2N4O4S/c1-16-23(27(35)32-19-8-10-21(11-9-19)38(3,36)37)15-33(26(16)22-12-7-18(28)13-24(22)29)14-20-5-4-6-25(31-20)30-17(2)34/h4-13,15H,14H2,1-3H3,(H,32,35)(H,30,31,34)
InChIKeyJBSBXUMAEWCGCI-UHFFFAOYSA-N
MW538.58 g/mol
LogP4.80
Rot. Bonds7

About 1-[(6-acetamido-2-pyridinyl)methyl]-5-(2,4-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

1-[(6-acetamido-2-pyridinyl)methyl]-5-(2,4-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 59808112) has the molecular formula C27H24F2N4O4S and a molecular weight of 538.58 g/mol. Its IUPAC name is 1-[(6-acetamido-2-pyridinyl)methyl]-5-(2,4-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[(6-acetamido-2-pyridinyl)methyl]-5-(2,4-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID59808112
Molecular FormulaC27H24F2N4O4S
Molecular Weight538.58 g/mol
Exact Mass538.15
IUPAC Name1-[(6-acetamido-2-pyridinyl)methyl]-5-(2,4-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCC(=O)Nc1cccc(Cn2cc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)c(C)c2-c2ccc(F)cc2F)n1
InChIInChI=1S/C27H24F2N4O4S/c1-16-23(27(35)32-19-8-10-21(11-9-19)38(3,36)37)15-33(26(16)22-12-7-18(28)13-24(22)29)14-20-5-4-6-25(31-20)30-17(2)34/h4-13,15H,14H2,1-3H3,(H,32,35)(H,30,31,34)
InChIKeyJBSBXUMAEWCGCI-UHFFFAOYSA-N
XLogP4.80
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-acetamido-2-pyridinyl)methyl]-5-(2,4-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-[(6-acetamido-2-pyridinyl)methyl]-5-(2,4-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 59808112) is 1-[(6-acetamido-2-pyridinyl)methyl]-5-(2,4-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[(6-acetamido-2-pyridinyl)methyl]-5-(2,4-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[(6-acetamido-2-pyridinyl)methyl]-5-(2,4-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is CC(=O)Nc1cccc(Cn2cc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)c(C)c2-c2ccc(F)cc2F)n1.
What is the InChIKey of 1-[(6-acetamido-2-pyridinyl)methyl]-5-(2,4-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is JBSBXUMAEWCGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O4S/c1-16-23(27(35)32-19-8-10-21(11-9-19)38(3,36)37)15-33(26(16)22-12-7-18(28)13-24(22)29)14-20-5-4-6-25(31-20)30-17(2)34/h4-13,15H,14H2,1-3H3,(H,32,35)(H,30,31,34).
What are the key properties of 1-[(6-acetamido-2-pyridinyl)methyl]-5-(2,4-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
1-[(6-acetamido-2-pyridinyl)methyl]-5-(2,4-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 538.58 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-acetamido-2-pyridinyl)methyl]-5-(2,4-difluorophenyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 59808112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).