[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate

C22H20F3N7O3 — CID 135932873

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
SMILESC[C@H](OC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H20F3N7O3/c1-12(18-26-15-5-3-2-4-14(15)19(33)27-18)35-20(34)13-8-10-31(11-9-13)17-7-6-16-28-29-21(22(23,24)25)32(16)30-17/h2-7,12-13H,8-11H2,1H3,(H,26,27,33)/t12-/m0/s1
InChIKeyZLMIJSOWHLEPJI-LBPRGKRZSA-N
MW487.44 g/mol
LogP2.90
Rot. Bonds4

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (PubChem CID 135932873) has the molecular formula C22H20F3N7O3 and a molecular weight of 487.44 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
PubChem CID135932873
Molecular FormulaC22H20F3N7O3
Molecular Weight487.44 g/mol
Exact Mass487.16
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
SMILESC[C@H](OC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H20F3N7O3/c1-12(18-26-15-5-3-2-4-14(15)19(33)27-18)35-20(34)13-8-10-31(11-9-13)17-7-6-16-28-29-21(22(23,24)25)32(16)30-17/h2-7,12-13H,8-11H2,1H3,(H,26,27,33)/t12-/m0/s1
InChIKeyZLMIJSOWHLEPJI-LBPRGKRZSA-N
XLogP2.90
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (CID 135932873) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is C[C@H](OC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The InChIKey is ZLMIJSOWHLEPJI-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20F3N7O3/c1-12(18-26-15-5-3-2-4-14(15)19(33)27-18)35-20(34)13-8-10-31(11-9-13)17-7-6-16-28-29-21(22(23,24)25)32(16)30-17/h2-7,12-13H,8-11H2,1H3,(H,26,27,33)/t12-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate has a molecular weight of 487.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is sourced from PubChem (CID 135932873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).