2-[(1S)-4-[[(3S,4S)-3-methyloxan-4-yl]amino]-1-propan-2-ylcyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one

C24H32F3N3O3 — CID 58916517

IUPAC2-[(1S)-4-[[(3S,4S)-3-methyloxan-4-yl]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=CC(N[C@H]2CCOC[C@H]2C)C1
InChIInChI=1S/C24H32F3N3O3/c1-15(2)23(6-4-18(12-23)28-20-5-9-33-14-16(20)3)22(32)29-7-8-30-19(13-29)10-17(11-21(30)31)24(25,26)27/h4,6,10-11,15-16,18,20,28H,5,7-9,12-14H2,1-3H3/t16-,18?,20+,23+/m1/s1
InChIKeyXPLWKQNKKPEYKJ-XKGGJLOISA-N
MW467.53 g/mol
LogP3.19
Rot. Bonds4

About 2-[(1S)-4-[[(3S,4S)-3-methyloxan-4-yl]amino]-1-propan-2-ylcyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one

2-[(1S)-4-[[(3S,4S)-3-methyloxan-4-yl]amino]-1-propan-2-ylcyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one (PubChem CID 58916517) has the molecular formula C24H32F3N3O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[(1S)-4-[[(3S,4S)-3-methyloxan-4-yl]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)-4-[[(3S,4S)-3-methyloxan-4-yl]amino]-1-propan-2-ylcyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
PubChem CID58916517
Molecular FormulaC24H32F3N3O3
Molecular Weight467.53 g/mol
Exact Mass467.24
IUPAC Name2-[(1S)-4-[[(3S,4S)-3-methyloxan-4-yl]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=CC(N[C@H]2CCOC[C@H]2C)C1
InChIInChI=1S/C24H32F3N3O3/c1-15(2)23(6-4-18(12-23)28-20-5-9-33-14-16(20)3)22(32)29-7-8-30-19(13-29)10-17(11-21(30)31)24(25,26)27/h4,6,10-11,15-16,18,20,28H,5,7-9,12-14H2,1-3H3/t16-,18?,20+,23+/m1/s1
InChIKeyXPLWKQNKKPEYKJ-XKGGJLOISA-N
XLogP3.19
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-[[(3S,4S)-3-methyloxan-4-yl]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)-4-[[(3S,4S)-3-methyloxan-4-yl]amino]-1-propan-2-ylcyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one (CID 58916517) is 2-[(1S)-4-[[(3S,4S)-3-methyloxan-4-yl]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)-4-[[(3S,4S)-3-methyloxan-4-yl]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)-4-[[(3S,4S)-3-methyloxan-4-yl]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=CC(N[C@H]2CCOC[C@H]2C)C1.
What is the InChIKey of 2-[(1S)-4-[[(3S,4S)-3-methyloxan-4-yl]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 XPLWKQNKKPEYKJ-XKGGJLOISA-N. The full InChI is InChI=1S/C24H32F3N3O3/c1-15(2)23(6-4-18(12-23)28-20-5-9-33-14-16(20)3)22(32)29-7-8-30-19(13-29)10-17(11-21(30)31)24(25,26)27/h4,6,10-11,15-16,18,20,28H,5,7-9,12-14H2,1-3H3/t16-,18?,20+,23+/m1/s1.
What are the key properties of 2-[(1S)-4-[[(3S,4S)-3-methyloxan-4-yl]amino]-1-propan-2-ylcyclopent-2-ene-1-carbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
2-[(1S)-4-[[(3S,4S)-3-methyloxan-4-yl]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 467.53 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-4-[[(3S,4S)-3-methyloxan-4-yl]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 58916517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).