2-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one

C28H29F3N4O2S — CID 158055536

IUPAC2-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
SMILESCCCCC(CC(=O)c1cnc(N2CCn3c(cc(C(F)(F)F)cc3=O)C2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H29F3N4O2S/c1-2-3-6-18(11-19-15-32-23-8-5-4-7-22(19)23)12-24(36)25-16-33-27(38-25)34-9-10-35-21(17-34)13-20(14-26(35)37)28(29,30)31/h4-5,7-8,13-16,18,32H,2-3,6,9-12,17H2,1H3
InChIKeyTVZDBVCHJKOGJP-UHFFFAOYSA-N
MW542.63 g/mol
LogP6.45
Rot. Bonds9

About 2-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one

2-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one (PubChem CID 158055536) has the molecular formula C28H29F3N4O2S and a molecular weight of 542.63 g/mol. Its IUPAC name is 2-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
PubChem CID158055536
Molecular FormulaC28H29F3N4O2S
Molecular Weight542.63 g/mol
Exact Mass542.20
IUPAC Name2-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
SMILESCCCCC(CC(=O)c1cnc(N2CCn3c(cc(C(F)(F)F)cc3=O)C2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H29F3N4O2S/c1-2-3-6-18(11-19-15-32-23-8-5-4-7-22(19)23)12-24(36)25-16-33-27(38-25)34-9-10-35-21(17-34)13-20(14-26(35)37)28(29,30)31/h4-5,7-8,13-16,18,32H,2-3,6,9-12,17H2,1H3
InChIKeyTVZDBVCHJKOGJP-UHFFFAOYSA-N
XLogP6.45
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]-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-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one (CID 158055536) is 2-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one is CCCCC(CC(=O)c1cnc(N2CCn3c(cc(C(F)(F)F)cc3=O)C2)s1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 2-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The InChIKey is TVZDBVCHJKOGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O2S/c1-2-3-6-18(11-19-15-32-23-8-5-4-7-22(19)23)12-24(36)25-16-33-27(38-25)34-9-10-35-21(17-34)13-20(14-26(35)37)28(29,30)31/h4-5,7-8,13-16,18,32H,2-3,6,9-12,17H2,1H3.
What are the key properties of 2-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
2-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one has a molecular weight of 542.63 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(1H-indol-3-ylmethyl)heptanoyl]-1,3-thiazol-2-yl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one is sourced from PubChem (CID 158055536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).