2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

C19H12F4N4OS — CID 46395875

IUPAC2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ncnc2c1[nH]c1ccc(F)cc12)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H12F4N4OS/c20-11-3-6-14-13(7-11)16-17(27-14)18(25-9-24-16)29-8-15(28)26-12-4-1-10(2-5-12)19(21,22)23/h1-7,9,27H,8H2,(H,26,28)
InChIKeyIQFHLEZKQRJHMY-UHFFFAOYSA-N
MW420.39 g/mol
LogP5.00
Rot. Bonds4

About 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 46395875) has the molecular formula C19H12F4N4OS and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID46395875
Molecular FormulaC19H12F4N4OS
Molecular Weight420.39 g/mol
Exact Mass420.07
IUPAC Name2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ncnc2c1[nH]c1ccc(F)cc12)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H12F4N4OS/c20-11-3-6-14-13(7-11)16-17(27-14)18(25-9-24-16)29-8-15(28)26-12-4-1-10(2-5-12)19(21,22)23/h1-7,9,27H,8H2,(H,26,28)
InChIKeyIQFHLEZKQRJHMY-UHFFFAOYSA-N
XLogP5.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395820
N-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395816
N-(4-methoxyphenyl)-2-[(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395755
N-[(2-bromophenyl)methyl]-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395870
N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395684
N-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395698
N-(2,3-dihydro-1H-inden-5-yl)-2-[(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395806
2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 46395883
N-(3-chlorophenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395689
N-(4-fluorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 2824729
2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 43955094
N-(2,3-dihydro-1H-inden-5-yl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395934

Frequently Asked Questions

What is the IUPAC name of 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 46395875) is 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(CSc1ncnc2c1[nH]c1ccc(F)cc12)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IQFHLEZKQRJHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N4OS/c20-11-3-6-14-13(7-11)16-17(27-14)18(25-9-24-16)29-8-15(28)26-12-4-1-10(2-5-12)19(21,22)23/h1-7,9,27H,8H2,(H,26,28).
What are the key properties of 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 420.39 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 46395875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).