acetylene;N-ethenyl-8-hydroxy-5-[2-(1,4-oxazepan-4-yl)ethyl]-6-oxo-2-(trifluoromethyl)pyrido[2,3-b]pyrazine-7-carboxamide

C20H22F3N5O4 — CID 167499619

IUPACacetylene;N-ethenyl-8-hydroxy-5-[2-(1,4-oxazepan-4-yl)ethyl]-6-oxo-2-(trifluoromethyl)pyrido[2,3-b]pyrazine-7-carboxamide
SMILESC#C.C=CNC(=O)c1c(O)c2nc(C(F)(F)F)cnc2n(CCN2CCCOCC2)c1=O
InChIInChI=1S/C18H20F3N5O4.C2H2/c1-2-22-16(28)12-14(27)13-15(23-10-11(24-13)18(19,20)21)26(17(12)29)6-5-25-4-3-8-30-9-7-25;1-2/h2,10,27H,1,3-9H2,(H,22,28);1-2H
InChIKeyMRWNHEXOZFGYNY-UHFFFAOYSA-N
MW453.42 g/mol
LogP1.36
Rot. Bonds5

About acetylene;N-ethenyl-8-hydroxy-5-[2-(1,4-oxazepan-4-yl)ethyl]-6-oxo-2-(trifluoromethyl)pyrido[2,3-b]pyrazine-7-carboxamide

acetylene;N-ethenyl-8-hydroxy-5-[2-(1,4-oxazepan-4-yl)ethyl]-6-oxo-2-(trifluoromethyl)pyrido[2,3-b]pyrazine-7-carboxamide (PubChem CID 167499619) has the molecular formula C20H22F3N5O4 and a molecular weight of 453.42 g/mol. Its IUPAC name is acetylene;N-ethenyl-8-hydroxy-5-[2-(1,4-oxazepan-4-yl)ethyl]-6-oxo-2-(trifluoromethyl)pyrido[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Nameacetylene;N-ethenyl-8-hydroxy-5-[2-(1,4-oxazepan-4-yl)ethyl]-6-oxo-2-(trifluoromethyl)pyrido[2,3-b]pyrazine-7-carboxamide
PubChem CID167499619
Molecular FormulaC20H22F3N5O4
Molecular Weight453.42 g/mol
Exact Mass453.16
IUPAC Nameacetylene;N-ethenyl-8-hydroxy-5-[2-(1,4-oxazepan-4-yl)ethyl]-6-oxo-2-(trifluoromethyl)pyrido[2,3-b]pyrazine-7-carboxamide
SMILESC#C.C=CNC(=O)c1c(O)c2nc(C(F)(F)F)cnc2n(CCN2CCCOCC2)c1=O
InChIInChI=1S/C18H20F3N5O4.C2H2/c1-2-22-16(28)12-14(27)13-15(23-10-11(24-13)18(19,20)21)26(17(12)29)6-5-25-4-3-8-30-9-7-25;1-2/h2,10,27H,1,3-9H2,(H,22,28);1-2H
InChIKeyMRWNHEXOZFGYNY-UHFFFAOYSA-N
XLogP1.36
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethenyl-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-6-pyridin-3-yl-1,8-naphthyridine-3-carboxamide
CID 166831390
N-but-1-en-2-yl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 166831159
N-(1-bicyclo[1.1.1]pentanyl)-2-cyclobutyl-8-hydroxy-5-[2-(4-hydroxypiperidin-1-yl)ethyl]-6-oxopyrido[2,3-b]pyrazine-7-carboxamide
CID 167335733
4-hydroxy-N-[(3S)-3-methylcyclopentyl]-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 167335719
6-(4-fluorophenyl)-N-hexyl-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide;methanol
CID 167499653
4-hydroxy-6-(4-methoxyphenyl)-N-[(2R)-2-methyl-1-bicyclo[1.1.1]pentanyl]-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 167499661
6-(4-cyclopropylphenyl)-4-hydroxy-N-(4-methylcyclohexyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 166831476
N-(2-morpholin-4-ylethyl)-6-[2-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109154183
N-(2-morpholin-4-ylethyl)-3-[2-(trifluoromethyl)anilino]propanamide
CID 109016632
N-(1-bicyclo[1.1.1]pentanyl)-6-cyclobutyl-4-hydroxy-1-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 167335609
N-(2-morpholin-4-ylethyl)-5-[2-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109229551
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-morpholin-4-ylethyl)-2-oxo-1,5-naphthyridine-3-carboxamide
CID 69482804

Frequently Asked Questions

What is the IUPAC name of acetylene;N-ethenyl-8-hydroxy-5-[2-(1,4-oxazepan-4-yl)ethyl]-6-oxo-2-(trifluoromethyl)pyrido[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of acetylene;N-ethenyl-8-hydroxy-5-[2-(1,4-oxazepan-4-yl)ethyl]-6-oxo-2-(trifluoromethyl)pyrido[2,3-b]pyrazine-7-carboxamide (CID 167499619) is acetylene;N-ethenyl-8-hydroxy-5-[2-(1,4-oxazepan-4-yl)ethyl]-6-oxo-2-(trifluoromethyl)pyrido[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for acetylene;N-ethenyl-8-hydroxy-5-[2-(1,4-oxazepan-4-yl)ethyl]-6-oxo-2-(trifluoromethyl)pyrido[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for acetylene;N-ethenyl-8-hydroxy-5-[2-(1,4-oxazepan-4-yl)ethyl]-6-oxo-2-(trifluoromethyl)pyrido[2,3-b]pyrazine-7-carboxamide is C#C.C=CNC(=O)c1c(O)c2nc(C(F)(F)F)cnc2n(CCN2CCCOCC2)c1=O.
What is the InChIKey of acetylene;N-ethenyl-8-hydroxy-5-[2-(1,4-oxazepan-4-yl)ethyl]-6-oxo-2-(trifluoromethyl)pyrido[2,3-b]pyrazine-7-carboxamide?
The InChIKey is MRWNHEXOZFGYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O4.C2H2/c1-2-22-16(28)12-14(27)13-15(23-10-11(24-13)18(19,20)21)26(17(12)29)6-5-25-4-3-8-30-9-7-25;1-2/h2,10,27H,1,3-9H2,(H,22,28);1-2H.
What are the key properties of acetylene;N-ethenyl-8-hydroxy-5-[2-(1,4-oxazepan-4-yl)ethyl]-6-oxo-2-(trifluoromethyl)pyrido[2,3-b]pyrazine-7-carboxamide?
acetylene;N-ethenyl-8-hydroxy-5-[2-(1,4-oxazepan-4-yl)ethyl]-6-oxo-2-(trifluoromethyl)pyrido[2,3-b]pyrazine-7-carboxamide has a molecular weight of 453.42 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-ethenyl-8-hydroxy-5-[2-(1,4-oxazepan-4-yl)ethyl]-6-oxo-2-(trifluoromethyl)pyrido[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 167499619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).