[(6R,9aS)-6-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C29H39F3N4O2 — CID 58589040

IUPAC[(6R,9aS)-6-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OCCCNC(C)C)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C
InChIInChI=1S/C29H39F3N4O2/c1-19(2)33-13-6-16-38-26-11-10-24(20(3)21(26)4)25-8-5-7-23-18-35(14-15-36(23)25)28(37)22-9-12-27(34-17-22)29(30,31)32/h9-12,17,19,23,25,33H,5-8,13-16,18H2,1-4H3/t23-,25+/m0/s1
InChIKeyKEBGLFKNWYAPFK-UKILVPOCSA-N
MW532.65 g/mol
LogP5.54
Rot. Bonds8

About [(6R,9aS)-6-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[(6R,9aS)-6-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 58589040) has the molecular formula C29H39F3N4O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is [(6R,9aS)-6-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(6R,9aS)-6-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID58589040
Molecular FormulaC29H39F3N4O2
Molecular Weight532.65 g/mol
Exact Mass532.30
IUPAC Name[(6R,9aS)-6-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OCCCNC(C)C)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C
InChIInChI=1S/C29H39F3N4O2/c1-19(2)33-13-6-16-38-26-11-10-24(20(3)21(26)4)25-8-5-7-23-18-35(14-15-36(23)25)28(37)22-9-12-27(34-17-22)29(30,31)32/h9-12,17,19,23,25,33H,5-8,13-16,18H2,1-4H3/t23-,25+/m0/s1
InChIKeyKEBGLFKNWYAPFK-UKILVPOCSA-N
XLogP5.54
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(6R,9aS)-6-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(6R,9aS)-6-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(6R,9aS)-6-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 58589040) is [(6R,9aS)-6-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(6R,9aS)-6-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(6R,9aS)-6-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is Cc1c(OCCCNC(C)C)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C.
What is the InChIKey of [(6R,9aS)-6-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is KEBGLFKNWYAPFK-UKILVPOCSA-N. The full InChI is InChI=1S/C29H39F3N4O2/c1-19(2)33-13-6-16-38-26-11-10-24(20(3)21(26)4)25-8-5-7-23-18-35(14-15-36(23)25)28(37)22-9-12-27(34-17-22)29(30,31)32/h9-12,17,19,23,25,33H,5-8,13-16,18H2,1-4H3/t23-,25+/m0/s1.
What are the key properties of [(6R,9aS)-6-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[(6R,9aS)-6-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 532.65 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,9aS)-6-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 58589040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).