1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxamide

C20H19F3N4O4 — CID 10094548

IUPAC1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxamide
SMILESCC(C)C(NC(=O)Cn1ccc2c([nH]c3c(C(N)=O)cccc32)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C20H19F3N4O4/c1-9(2)14(17(29)20(21,22)23)25-13(28)8-27-7-6-11-10-4-3-5-12(18(24)30)15(10)26-16(11)19(27)31/h3-7,9,14,26H,8H2,1-2H3,(H2,24,30)(H,25,28)
InChIKeyYUSAZPKVLGKRPH-UHFFFAOYSA-N
MW436.39 g/mol
LogP1.85
Rot. Bonds6

About 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxamide

1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxamide (PubChem CID 10094548) has the molecular formula C20H19F3N4O4 and a molecular weight of 436.39 g/mol. Its IUPAC name is 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxamide.

Molecular Properties

Compound Name1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxamide
PubChem CID10094548
Molecular FormulaC20H19F3N4O4
Molecular Weight436.39 g/mol
Exact Mass436.14
IUPAC Name1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxamide
SMILESCC(C)C(NC(=O)Cn1ccc2c([nH]c3c(C(N)=O)cccc32)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C20H19F3N4O4/c1-9(2)14(17(29)20(21,22)23)25-13(28)8-27-7-6-11-10-4-3-5-12(18(24)30)15(10)26-16(11)19(27)31/h3-7,9,14,26H,8H2,1-2H3,(H2,24,30)(H,25,28)
InChIKeyYUSAZPKVLGKRPH-UHFFFAOYSA-N
XLogP1.85
TPSA127.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxamide?
The IUPAC name of 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxamide (CID 10094548) is 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxamide.
What is the SMILES notation for 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxamide?
The canonical SMILES for 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxamide is CC(C)C(NC(=O)Cn1ccc2c([nH]c3c(C(N)=O)cccc32)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxamide?
The InChIKey is YUSAZPKVLGKRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4/c1-9(2)14(17(29)20(21,22)23)25-13(28)8-27-7-6-11-10-4-3-5-12(18(24)30)15(10)26-16(11)19(27)31/h3-7,9,14,26H,8H2,1-2H3,(H2,24,30)(H,25,28).
What are the key properties of 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxamide?
1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxamide has a molecular weight of 436.39 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxamide is sourced from PubChem (CID 10094548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).