2-[(1S,4S)-4-[[(3S)-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 58916468

IUPAC2-[(1S,4S)-4-[[(3S)-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=C[C@@H](NC2CCOC[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-KYJATZBNSA-N
MW467.53 g/mol
LogP3.19
Rot. Bonds4

About 2-[(1S,4S)-4-[[(3S)-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,4S)-4-[[(3S)-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 58916468) has the molecular formula C24H32F3N3O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[(1S,4S)-4-[[(3S)-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,4S)-4-[[(3S)-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 CID58916468
Molecular FormulaC24H32F3N3O3
Molecular Weight467.53 g/mol
Exact Mass467.24
IUPAC Name2-[(1S,4S)-4-[[(3S)-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=C[C@@H](NC2CCOC[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-KYJATZBNSA-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'}

Analyze 2-[(1S,4S)-4-[[(3S)-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 with MolForge

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Related Compounds

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CID 11329180
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CID 11408722
CID 11408722
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CID 11752293
CID 57839015
CID 57839015
CID 58916470
CID 58916470
CID 58916471
CID 58916471
CID 58916472
CID 58916472
CID 58916480
CID 58916480
CID 58916481
CID 58916481
CID 58916482
CID 58916482
CID 58916485
CID 58916485

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-4-[[(3S)-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,4S)-4-[[(3S)-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 58916468) is 2-[(1S,4S)-4-[[(3S)-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,4S)-4-[[(3S)-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,4S)-4-[[(3S)-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=C[C@@H](NC2CCOC[C@H]2C)C1.
What is the InChIKey of 2-[(1S,4S)-4-[[(3S)-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-KYJATZBNSA-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,4S)-4-[[(3S)-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,4S)-4-[[(3S)-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,4S)-4-[[(3S)-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 58916468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).