2-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C27H21F3N6O2 — CID 118215168

IUPAC2-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)nc2)n1)N1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C27H21F3N6O2/c28-27(29,30)24-6-5-19(14-32-24)36-22(18-7-10-31-11-8-18)13-21(33-36)26(38)34-15-23-20-4-2-1-3-17(20)9-12-35(23)25(37)16-34/h1-8,10-11,13-14,23H,9,12,15-16H2
InChIKeyCAMPUTLHZVLMGP-UHFFFAOYSA-N
MW518.50 g/mol
LogP3.93
Rot. Bonds3

About 2-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

2-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 118215168) has the molecular formula C27H21F3N6O2 and a molecular weight of 518.50 g/mol. Its IUPAC name is 2-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID118215168
Molecular FormulaC27H21F3N6O2
Molecular Weight518.50 g/mol
Exact Mass518.17
IUPAC Name2-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)nc2)n1)N1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C27H21F3N6O2/c28-27(29,30)24-6-5-19(14-32-24)36-22(18-7-10-31-11-8-18)13-21(33-36)26(38)34-15-23-20-4-2-1-3-17(20)9-12-35(23)25(37)16-34/h1-8,10-11,13-14,23H,9,12,15-16H2
InChIKeyCAMPUTLHZVLMGP-UHFFFAOYSA-N
XLogP3.93
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 118215168) is 2-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is O=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)nc2)n1)N1CC(=O)N2CCc3ccccc3C2C1.
What is the InChIKey of 2-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is CAMPUTLHZVLMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O2/c28-27(29,30)24-6-5-19(14-32-24)36-22(18-7-10-31-11-8-18)13-21(33-36)26(38)34-15-23-20-4-2-1-3-17(20)9-12-35(23)25(37)16-34/h1-8,10-11,13-14,23H,9,12,15-16H2.
What are the key properties of 2-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
2-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 518.50 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 118215168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).