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

C18H22F3N3O2 — CID 58916485

IUPAC2-[(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
SMILESCC(C)[C@]1(C(=O)N2CCn3c(cc(C(F)(F)F)cc3=O)C2)C=C[C@@H](N)C1
InChIInChI=1S/C18H22F3N3O2/c1-11(2)17(4-3-13(22)9-17)16(26)23-5-6-24-14(10-23)7-12(8-15(24)25)18(19,20)21/h3-4,7-8,11,13H,5-6,9-10,22H2,1-2H3/t13-,17+/m1/s1
InChIKeyJGEWOXMVCXCHDH-DYVFJYSZSA-N
MW369.39 g/mol
LogP2.14
Rot. Bonds2

About 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

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 (PubChem CID 58916485) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID58916485
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name2-[(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
SMILESCC(C)[C@]1(C(=O)N2CCn3c(cc(C(F)(F)F)cc3=O)C2)C=C[C@@H](N)C1
InChIInChI=1S/C18H22F3N3O2/c1-11(2)17(4-3-13(22)9-17)16(26)23-5-6-24-14(10-23)7-12(8-15(24)25)18(19,20)21/h3-4,7-8,11,13H,5-6,9-10,22H2,1-2H3/t13-,17+/m1/s1
InChIKeyJGEWOXMVCXCHDH-DYVFJYSZSA-N
XLogP2.14
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@]1(C(=O)N2CCn3c(cc(C(F)(F)F)cc3=O)C2)C=C[C@@H](N)C1.
What is the InChIKey of 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?
The InChIKey is JGEWOXMVCXCHDH-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-11(2)17(4-3-13(22)9-17)16(26)23-5-6-24-14(10-23)7-12(8-15(24)25)18(19,20)21/h3-4,7-8,11,13H,5-6,9-10,22H2,1-2H3/t13-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 369.39 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58916485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).