[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] N-[5-(trifluoromethoxy)-3-pyridinyl]carbamate

C20H19F3N6O4 — CID 178068790

IUPAC[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] N-[5-(trifluoromethoxy)-3-pyridinyl]carbamate
SMILESCn1ccn2ncc(C(=O)N3CC4(CC(OC(=O)Nc5cncc(OC(F)(F)F)c5)C4)C3)c12
InChIInChI=1S/C20H19F3N6O4/c1-27-2-3-29-16(27)15(9-25-29)17(30)28-10-19(11-28)5-14(6-19)32-18(31)26-12-4-13(8-24-7-12)33-20(21,22)23/h2-4,7-9,14H,5-6,10-11H2,1H3,(H,26,31)
InChIKeyHXAPLYQXOQPQDZ-UHFFFAOYSA-N
MW464.40 g/mol
LogP2.82
Rot. Bonds4

About [2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] N-[5-(trifluoromethoxy)-3-pyridinyl]carbamate

[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] N-[5-(trifluoromethoxy)-3-pyridinyl]carbamate (PubChem CID 178068790) has the molecular formula C20H19F3N6O4 and a molecular weight of 464.40 g/mol. Its IUPAC name is [2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] N-[5-(trifluoromethoxy)-3-pyridinyl]carbamate.

Molecular Properties

Compound Name[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] N-[5-(trifluoromethoxy)-3-pyridinyl]carbamate
PubChem CID178068790
Molecular FormulaC20H19F3N6O4
Molecular Weight464.40 g/mol
Exact Mass464.14
IUPAC Name[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] N-[5-(trifluoromethoxy)-3-pyridinyl]carbamate
SMILESCn1ccn2ncc(C(=O)N3CC4(CC(OC(=O)Nc5cncc(OC(F)(F)F)c5)C4)C3)c12
InChIInChI=1S/C20H19F3N6O4/c1-27-2-3-29-16(27)15(9-25-29)17(30)28-10-19(11-28)5-14(6-19)32-18(31)26-12-4-13(8-24-7-12)33-20(21,22)23/h2-4,7-9,14H,5-6,10-11H2,1H3,(H,26,31)
InChIKeyHXAPLYQXOQPQDZ-UHFFFAOYSA-N
XLogP2.82
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] N-[5-(trifluoromethoxy)-3-pyridinyl]carbamate?
The IUPAC name of [2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] N-[5-(trifluoromethoxy)-3-pyridinyl]carbamate (CID 178068790) is [2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] N-[5-(trifluoromethoxy)-3-pyridinyl]carbamate.
What is the SMILES notation for [2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] N-[5-(trifluoromethoxy)-3-pyridinyl]carbamate?
The canonical SMILES for [2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] N-[5-(trifluoromethoxy)-3-pyridinyl]carbamate is Cn1ccn2ncc(C(=O)N3CC4(CC(OC(=O)Nc5cncc(OC(F)(F)F)c5)C4)C3)c12.
What is the InChIKey of [2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] N-[5-(trifluoromethoxy)-3-pyridinyl]carbamate?
The InChIKey is HXAPLYQXOQPQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O4/c1-27-2-3-29-16(27)15(9-25-29)17(30)28-10-19(11-28)5-14(6-19)32-18(31)26-12-4-13(8-24-7-12)33-20(21,22)23/h2-4,7-9,14H,5-6,10-11H2,1H3,(H,26,31).
What are the key properties of [2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] N-[5-(trifluoromethoxy)-3-pyridinyl]carbamate?
[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] N-[5-(trifluoromethoxy)-3-pyridinyl]carbamate has a molecular weight of 464.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] N-[5-(trifluoromethoxy)-3-pyridinyl]carbamate is sourced from PubChem (CID 178068790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).