N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylacetamide

C23H18F3N3OS — CID 166063006

IUPACN-[4-methyl-3-(trifluoromethyl)phenyl]-2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2cccc(-c3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F
InChIInChI=1S/C23H18F3N3OS/c1-14-5-6-18(11-20(14)23(24,25)26)29-21(30)13-31-19-4-2-3-15(10-19)17-9-16-7-8-27-22(16)28-12-17/h2-12H,13H2,1H3,(H,27,28)(H,29,30)
InChIKeyXDUQCTCXFZIOLA-UHFFFAOYSA-N
MW441.48 g/mol
LogP6.29
Rot. Bonds5

About N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylacetamide

N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylacetamide (PubChem CID 166063006) has the molecular formula C23H18F3N3OS and a molecular weight of 441.48 g/mol. Its IUPAC name is N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-methyl-3-(trifluoromethyl)phenyl]-2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylacetamide
PubChem CID166063006
Molecular FormulaC23H18F3N3OS
Molecular Weight441.48 g/mol
Exact Mass441.11
IUPAC NameN-[4-methyl-3-(trifluoromethyl)phenyl]-2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2cccc(-c3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F
InChIInChI=1S/C23H18F3N3OS/c1-14-5-6-18(11-20(14)23(24,25)26)29-21(30)13-31-19-4-2-3-15(10-19)17-9-16-7-8-27-22(16)28-12-17/h2-12H,13H2,1H3,(H,27,28)(H,29,30)
InChIKeyXDUQCTCXFZIOLA-UHFFFAOYSA-N
XLogP6.29
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
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2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
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2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 24668579
ethane;2-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-ene-1,2-diamine
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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylacetamide?
The IUPAC name of N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylacetamide (CID 166063006) is N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylacetamide?
The canonical SMILES for N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2cccc(-c3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F.
What is the InChIKey of N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylacetamide?
The InChIKey is XDUQCTCXFZIOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3OS/c1-14-5-6-18(11-20(14)23(24,25)26)29-21(30)13-31-19-4-2-3-15(10-19)17-9-16-7-8-27-22(16)28-12-17/h2-12H,13H2,1H3,(H,27,28)(H,29,30).
What are the key properties of N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylacetamide?
N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylacetamide has a molecular weight of 441.48 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylacetamide is sourced from PubChem (CID 166063006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).