2-[(1S,3R)-1-ethyl-3-[[(3S)-3-methyloxan-4-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one

C23H32F3N3O3 — CID 71180340

IUPAC2-[(1S,3R)-1-ethyl-3-[[(3S)-3-methyloxan-4-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
SMILESCC[C@]1(C(=O)N2CCn3c(cc(C(F)(F)F)cc3=O)C2)CC[C@@H](NC2CCOC[C@H]2C)C1
InChIInChI=1S/C23H32F3N3O3/c1-3-22(6-4-17(12-22)27-19-5-9-32-14-15(19)2)21(31)28-7-8-29-18(13-28)10-16(11-20(29)30)23(24,25)26/h10-11,15,17,19,27H,3-9,12-14H2,1-2H3/t15-,17-,19?,22+/m1/s1
InChIKeySWLQLDVAMUIWLJ-ITAPUPMESA-N
MW455.52 g/mol
LogP3.17
Rot. Bonds4

About 2-[(1S,3R)-1-ethyl-3-[[(3S)-3-methyloxan-4-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one

2-[(1S,3R)-1-ethyl-3-[[(3S)-3-methyloxan-4-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one (PubChem CID 71180340) has the molecular formula C23H32F3N3O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[(1S,3R)-1-ethyl-3-[[(3S)-3-methyloxan-4-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[(1S,3R)-1-ethyl-3-[[(3S)-3-methyloxan-4-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
PubChem CID71180340
Molecular FormulaC23H32F3N3O3
Molecular Weight455.52 g/mol
Exact Mass455.24
IUPAC Name2-[(1S,3R)-1-ethyl-3-[[(3S)-3-methyloxan-4-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
SMILESCC[C@]1(C(=O)N2CCn3c(cc(C(F)(F)F)cc3=O)C2)CC[C@@H](NC2CCOC[C@H]2C)C1
InChIInChI=1S/C23H32F3N3O3/c1-3-22(6-4-17(12-22)27-19-5-9-32-14-15(19)2)21(31)28-7-8-29-18(13-28)10-16(11-20(29)30)23(24,25)26/h10-11,15,17,19,27H,3-9,12-14H2,1-2H3/t15-,17-,19?,22+/m1/s1
InChIKeySWLQLDVAMUIWLJ-ITAPUPMESA-N
XLogP3.17
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,3R)-1-ethyl-3-[[(3S)-3-methyloxan-4-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-1-ethyl-3-[[(3S)-3-methyloxan-4-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[(1S,3R)-1-ethyl-3-[[(3S)-3-methyloxan-4-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one (CID 71180340) is 2-[(1S,3R)-1-ethyl-3-[[(3S)-3-methyloxan-4-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[(1S,3R)-1-ethyl-3-[[(3S)-3-methyloxan-4-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[(1S,3R)-1-ethyl-3-[[(3S)-3-methyloxan-4-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one is CC[C@]1(C(=O)N2CCn3c(cc(C(F)(F)F)cc3=O)C2)CC[C@@H](NC2CCOC[C@H]2C)C1.
What is the InChIKey of 2-[(1S,3R)-1-ethyl-3-[[(3S)-3-methyloxan-4-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The InChIKey is SWLQLDVAMUIWLJ-ITAPUPMESA-N. The full InChI is InChI=1S/C23H32F3N3O3/c1-3-22(6-4-17(12-22)27-19-5-9-32-14-15(19)2)21(31)28-7-8-29-18(13-28)10-16(11-20(29)30)23(24,25)26/h10-11,15,17,19,27H,3-9,12-14H2,1-2H3/t15-,17-,19?,22+/m1/s1.
What are the key properties of 2-[(1S,3R)-1-ethyl-3-[[(3S)-3-methyloxan-4-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
2-[(1S,3R)-1-ethyl-3-[[(3S)-3-methyloxan-4-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one has a molecular weight of 455.52 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-1-ethyl-3-[[(3S)-3-methyloxan-4-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one is sourced from PubChem (CID 71180340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).