2-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide

C24H26FN3O2S — CID 17471348

IUPAC2-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide
SMILESCc1nc(SCC(=O)c2cc(C)n(Cc3ccc(F)cc3)c2C)c(C(N)=O)c(C)c1C
InChIInChI=1S/C24H26FN3O2S/c1-13-10-20(17(5)28(13)11-18-6-8-19(25)9-7-18)21(29)12-31-24-22(23(26)30)15(3)14(2)16(4)27-24/h6-10H,11-12H2,1-5H3,(H2,26,30)
InChIKeyWIQSSWZQTSFCBX-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.69
Rot. Bonds7

About 2-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide

2-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide (PubChem CID 17471348) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide
PubChem CID17471348
Molecular FormulaC24H26FN3O2S
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC Name2-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide
SMILESCc1nc(SCC(=O)c2cc(C)n(Cc3ccc(F)cc3)c2C)c(C(N)=O)c(C)c1C
InChIInChI=1S/C24H26FN3O2S/c1-13-10-20(17(5)28(13)11-18-6-8-19(25)9-7-18)21(29)12-31-24-22(23(26)30)15(3)14(2)16(4)27-24/h6-10H,11-12H2,1-5H3,(H2,26,30)
InChIKeyWIQSSWZQTSFCBX-UHFFFAOYSA-N
XLogP4.69
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide?
The IUPAC name of 2-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide (CID 17471348) is 2-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide?
The canonical SMILES for 2-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide is Cc1nc(SCC(=O)c2cc(C)n(Cc3ccc(F)cc3)c2C)c(C(N)=O)c(C)c1C.
What is the InChIKey of 2-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide?
The InChIKey is WIQSSWZQTSFCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c1-13-10-20(17(5)28(13)11-18-6-8-19(25)9-7-18)21(29)12-31-24-22(23(26)30)15(3)14(2)16(4)27-24/h6-10H,11-12H2,1-5H3,(H2,26,30).
What are the key properties of 2-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide?
2-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide is sourced from PubChem (CID 17471348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).