2-[1-[(1R,4S)-4-aminocyclopent-2-en-1-yl]ethenyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one

C16H18F3N3O — CID 143085678

IUPAC2-[1-[(1R,4S)-4-aminocyclopent-2-en-1-yl]ethenyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
SMILESC=C([C@H]1C=C[C@@H](N)C1)N1CCn2c(cc(C(F)(F)F)cc2=O)C1
InChIInChI=1S/C16H18F3N3O/c1-10(11-2-3-13(20)6-11)21-4-5-22-14(9-21)7-12(8-15(22)23)16(17,18)19/h2-3,7-8,11,13H,1,4-6,9,20H2/t11-,13+/m0/s1
InChIKeySMKDAMPINCMNQT-WCQYABFASA-N
MW325.33 g/mol
LogP2.10
Rot. Bonds2

About 2-[1-[(1R,4S)-4-aminocyclopent-2-en-1-yl]ethenyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one

2-[1-[(1R,4S)-4-aminocyclopent-2-en-1-yl]ethenyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one (PubChem CID 143085678) has the molecular formula C16H18F3N3O and a molecular weight of 325.33 g/mol. Its IUPAC name is 2-[1-[(1R,4S)-4-aminocyclopent-2-en-1-yl]ethenyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[1-[(1R,4S)-4-aminocyclopent-2-en-1-yl]ethenyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
PubChem CID143085678
Molecular FormulaC16H18F3N3O
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name2-[1-[(1R,4S)-4-aminocyclopent-2-en-1-yl]ethenyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
SMILESC=C([C@H]1C=C[C@@H](N)C1)N1CCn2c(cc(C(F)(F)F)cc2=O)C1
InChIInChI=1S/C16H18F3N3O/c1-10(11-2-3-13(20)6-11)21-4-5-22-14(9-21)7-12(8-15(22)23)16(17,18)19/h2-3,7-8,11,13H,1,4-6,9,20H2/t11-,13+/m0/s1
InChIKeySMKDAMPINCMNQT-WCQYABFASA-N
XLogP2.10
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,4S)-4-amino-1-propan-2-ylcyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
CID 58916485
2-[(1S,4S)-4-amino-1-propan-2-ylcyclopent-2-ene-1-carbonyl]-9-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
CID 71181057
5-(2-amino-1-(4,4-difluoropiperidin-1-yl)ethyl)-1-methylpyridin-2(1H)-one
CID 86716047
2,2,2-trifluoro-N-[(6-piperidin-4-yl-1,2-dihydropyridin-2-yl)methyl]acetamide;dihydrochloride
CID 87326744
2,2,2-trifluoro-N-[(2-piperidin-4-yl-1,2-dihydropyridin-6-yl)methyl]acetamide;dihydrochloride
CID 87326746
N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[piperidin-4-ylmethyl(prop-1-en-2-yl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 123309000
4,5-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohepta-1,3,5-triene-1-carboxamide
CID 123523693
2-[1-[(1R,4S)-4-aminocyclopent-2-en-1-yl]ethenyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane
CID 143085677
2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane
CID 143085694
2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;ethane
CID 143085735
2-[(Z,4S)-4-aminohept-5-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane
CID 143085752
ethane;(2S)-1-methoxy-2-methylpentane;2-[(1R,4S)-4-(methylamino)cyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane
CID 143085787

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1R,4S)-4-aminocyclopent-2-en-1-yl]ethenyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[1-[(1R,4S)-4-aminocyclopent-2-en-1-yl]ethenyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one (CID 143085678) is 2-[1-[(1R,4S)-4-aminocyclopent-2-en-1-yl]ethenyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[1-[(1R,4S)-4-aminocyclopent-2-en-1-yl]ethenyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[1-[(1R,4S)-4-aminocyclopent-2-en-1-yl]ethenyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one is C=C([C@H]1C=C[C@@H](N)C1)N1CCn2c(cc(C(F)(F)F)cc2=O)C1.
What is the InChIKey of 2-[1-[(1R,4S)-4-aminocyclopent-2-en-1-yl]ethenyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The InChIKey is SMKDAMPINCMNQT-WCQYABFASA-N. The full InChI is InChI=1S/C16H18F3N3O/c1-10(11-2-3-13(20)6-11)21-4-5-22-14(9-21)7-12(8-15(22)23)16(17,18)19/h2-3,7-8,11,13H,1,4-6,9,20H2/t11-,13+/m0/s1.
What are the key properties of 2-[1-[(1R,4S)-4-aminocyclopent-2-en-1-yl]ethenyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
2-[1-[(1R,4S)-4-aminocyclopent-2-en-1-yl]ethenyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one has a molecular weight of 325.33 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1R,4S)-4-aminocyclopent-2-en-1-yl]ethenyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one is sourced from PubChem (CID 143085678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).