[3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C23H25F6N7O — CID 166084097

IUPAC[3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC(c2ccc(NCC3(C(F)(F)F)CC3)nc2)C1)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C23H25F6N7O/c24-22(25,26)18-32-13-36(33-18)16-5-20(6-16)11-35(12-20)19(37)34-8-15(9-34)14-1-2-17(30-7-14)31-10-21(3-4-21)23(27,28)29/h1-2,7,13,15-16H,3-6,8-12H2,(H,30,31)
InChIKeyUWXILNSQINITSW-UHFFFAOYSA-N
MW529.49 g/mol
LogP4.30
Rot. Bonds5

About [3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

[3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084097) has the molecular formula C23H25F6N7O and a molecular weight of 529.49 g/mol. Its IUPAC name is [3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166084097
Molecular FormulaC23H25F6N7O
Molecular Weight529.49 g/mol
Exact Mass529.20
IUPAC Name[3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC(c2ccc(NCC3(C(F)(F)F)CC3)nc2)C1)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C23H25F6N7O/c24-22(25,26)18-32-13-36(33-18)16-5-20(6-16)11-35(12-20)19(37)34-8-15(9-34)14-1-2-17(30-7-14)31-10-21(3-4-21)23(27,28)29/h1-2,7,13,15-16H,3-6,8-12H2,(H,30,31)
InChIKeyUWXILNSQINITSW-UHFFFAOYSA-N
XLogP4.30
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084097) is [3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC(c2ccc(NCC3(C(F)(F)F)CC3)nc2)C1)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1.
What is the InChIKey of [3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is UWXILNSQINITSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6N7O/c24-22(25,26)18-32-13-36(33-18)16-5-20(6-16)11-35(12-20)19(37)34-8-15(9-34)14-1-2-17(30-7-14)31-10-21(3-4-21)23(27,28)29/h1-2,7,13,15-16H,3-6,8-12H2,(H,30,31).
What are the key properties of [3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 529.49 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).