7-(5-chloro-4,6-dimethyl-2-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.5]nonan-6-one

C20H20ClF3N4O — CID 176901096

IUPAC7-(5-chloro-4,6-dimethyl-2-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.5]nonan-6-one
SMILESCc1cc(N2CCC3(CC2=O)CN(c2ccnc(C(F)(F)F)c2)C3)nc(C)c1Cl
InChIInChI=1S/C20H20ClF3N4O/c1-12-7-16(26-13(2)18(12)21)28-6-4-19(9-17(28)29)10-27(11-19)14-3-5-25-15(8-14)20(22,23)24/h3,5,7-8H,4,6,9-11H2,1-2H3
InChIKeyXTYFBJZKDCHTOR-UHFFFAOYSA-N
MW424.85 g/mol
LogP4.40
Rot. Bonds2

About 7-(5-chloro-4,6-dimethyl-2-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.5]nonan-6-one

7-(5-chloro-4,6-dimethyl-2-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.5]nonan-6-one (PubChem CID 176901096) has the molecular formula C20H20ClF3N4O and a molecular weight of 424.85 g/mol. Its IUPAC name is 7-(5-chloro-4,6-dimethyl-2-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.5]nonan-6-one.

Molecular Properties

Compound Name7-(5-chloro-4,6-dimethyl-2-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.5]nonan-6-one
PubChem CID176901096
Molecular FormulaC20H20ClF3N4O
Molecular Weight424.85 g/mol
Exact Mass424.13
IUPAC Name7-(5-chloro-4,6-dimethyl-2-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.5]nonan-6-one
SMILESCc1cc(N2CCC3(CC2=O)CN(c2ccnc(C(F)(F)F)c2)C3)nc(C)c1Cl
InChIInChI=1S/C20H20ClF3N4O/c1-12-7-16(26-13(2)18(12)21)28-6-4-19(9-17(28)29)10-27(11-19)14-3-5-25-15(8-14)20(22,23)24/h3,5,7-8H,4,6,9-11H2,1-2H3
InChIKeyXTYFBJZKDCHTOR-UHFFFAOYSA-N
XLogP4.40
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-4,6-dimethyl-2-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.5]nonan-6-one?
The IUPAC name of 7-(5-chloro-4,6-dimethyl-2-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.5]nonan-6-one (CID 176901096) is 7-(5-chloro-4,6-dimethyl-2-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.5]nonan-6-one.
What is the SMILES notation for 7-(5-chloro-4,6-dimethyl-2-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.5]nonan-6-one?
The canonical SMILES for 7-(5-chloro-4,6-dimethyl-2-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.5]nonan-6-one is Cc1cc(N2CCC3(CC2=O)CN(c2ccnc(C(F)(F)F)c2)C3)nc(C)c1Cl.
What is the InChIKey of 7-(5-chloro-4,6-dimethyl-2-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.5]nonan-6-one?
The InChIKey is XTYFBJZKDCHTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O/c1-12-7-16(26-13(2)18(12)21)28-6-4-19(9-17(28)29)10-27(11-19)14-3-5-25-15(8-14)20(22,23)24/h3,5,7-8H,4,6,9-11H2,1-2H3.
What are the key properties of 7-(5-chloro-4,6-dimethyl-2-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.5]nonan-6-one?
7-(5-chloro-4,6-dimethyl-2-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.5]nonan-6-one has a molecular weight of 424.85 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-4,6-dimethyl-2-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.5]nonan-6-one is sourced from PubChem (CID 176901096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).