(6-propan-2-yloxy-3-pyridinyl)-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone

C21H23F3N4O2 — CID 172906321

IUPAC(6-propan-2-yloxy-3-pyridinyl)-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
SMILESCC(C)Oc1ccc(C(=O)N2C3CC2CN(Cc2ccc(C(F)(F)F)nc2)C3)cn1
InChIInChI=1S/C21H23F3N4O2/c1-13(2)30-19-6-4-15(9-26-19)20(29)28-16-7-17(28)12-27(11-16)10-14-3-5-18(25-8-14)21(22,23)24/h3-6,8-9,13,16-17H,7,10-12H2,1-2H3
InChIKeyYAZAPUAXEQOTFY-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.38
Rot. Bonds5

About (6-propan-2-yloxy-3-pyridinyl)-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone

(6-propan-2-yloxy-3-pyridinyl)-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone (PubChem CID 172906321) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is (6-propan-2-yloxy-3-pyridinyl)-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone.

Molecular Properties

Compound Name(6-propan-2-yloxy-3-pyridinyl)-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
PubChem CID172906321
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name(6-propan-2-yloxy-3-pyridinyl)-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
SMILESCC(C)Oc1ccc(C(=O)N2C3CC2CN(Cc2ccc(C(F)(F)F)nc2)C3)cn1
InChIInChI=1S/C21H23F3N4O2/c1-13(2)30-19-6-4-15(9-26-19)20(29)28-16-7-17(28)12-27(11-16)10-14-3-5-18(25-8-14)21(22,23)24/h3-6,8-9,13,16-17H,7,10-12H2,1-2H3
InChIKeyYAZAPUAXEQOTFY-UHFFFAOYSA-N
XLogP3.38
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-propan-2-yloxy-3-pyridinyl)-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone?
The IUPAC name of (6-propan-2-yloxy-3-pyridinyl)-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone (CID 172906321) is (6-propan-2-yloxy-3-pyridinyl)-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone.
What is the SMILES notation for (6-propan-2-yloxy-3-pyridinyl)-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone?
The canonical SMILES for (6-propan-2-yloxy-3-pyridinyl)-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone is CC(C)Oc1ccc(C(=O)N2C3CC2CN(Cc2ccc(C(F)(F)F)nc2)C3)cn1.
What is the InChIKey of (6-propan-2-yloxy-3-pyridinyl)-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone?
The InChIKey is YAZAPUAXEQOTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-13(2)30-19-6-4-15(9-26-19)20(29)28-16-7-17(28)12-27(11-16)10-14-3-5-18(25-8-14)21(22,23)24/h3-6,8-9,13,16-17H,7,10-12H2,1-2H3.
What are the key properties of (6-propan-2-yloxy-3-pyridinyl)-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone?
(6-propan-2-yloxy-3-pyridinyl)-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone has a molecular weight of 420.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-propan-2-yloxy-3-pyridinyl)-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone is sourced from PubChem (CID 172906321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).