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

C26H27F6N5O — CID 166084037

IUPAC[3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC(c2ccc(NCC3(C(F)(F)F)CC3)nc2)C1)N1CC2(CC(c3ccc(C(F)(F)F)nc3)C2)C1
InChIInChI=1S/C26H27F6N5O/c27-25(28,29)20-3-1-16(9-33-20)18-7-23(8-18)14-37(15-23)22(38)36-11-19(12-36)17-2-4-21(34-10-17)35-13-24(5-6-24)26(30,31)32/h1-4,9-10,18-19H,5-8,11-15H2,(H,34,35)
InChIKeyYXEMTINFDVPPNV-UHFFFAOYSA-N
MW539.52 g/mol
LogP5.65
Rot. Bonds5

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

[3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084037) has the molecular formula C26H27F6N5O and a molecular weight of 539.52 g/mol. Its IUPAC name is [3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166084037
Molecular FormulaC26H27F6N5O
Molecular Weight539.52 g/mol
Exact Mass539.21
IUPAC Name[3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC(c2ccc(NCC3(C(F)(F)F)CC3)nc2)C1)N1CC2(CC(c3ccc(C(F)(F)F)nc3)C2)C1
InChIInChI=1S/C26H27F6N5O/c27-25(28,29)20-3-1-16(9-33-20)18-7-23(8-18)14-37(15-23)22(38)36-11-19(12-36)17-2-4-21(34-10-17)35-13-24(5-6-24)26(30,31)32/h1-4,9-10,18-19H,5-8,11-15H2,(H,34,35)
InChIKeyYXEMTINFDVPPNV-UHFFFAOYSA-N
XLogP5.65
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.52
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Related Compounds

[6-[(4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084058
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[5-[[1-(trifluoromethyl)cyclopropyl]methylamino]pyrazin-2-yl]azetidin-1-yl]methanone
CID 176956751
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone
CID 170774059
6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 174206895
5-cyclobutyl-2-(trifluoromethyl)pyridine
CID 167467785
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone
CID 169104911
(3S)-1-[3-[6-[1-(trifluoromethyl)cyclopropyl]-3-pyridinyl]azetidine-1-carbonyl]pyrrolidine-3-carboxamide
CID 175974939
[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
CID 170565841
5-cyclohexyl-2-(trifluoromethyl)pyridine
CID 138976575
[6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone
CID 166084336
4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]benzenesulfonamide
CID 170565904
(3S)-1-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-azaspiro[3.3]heptane-2-carbonyl]pyrrolidine-3-carboxamide
CID 175975058

Frequently Asked Questions

What is the IUPAC name of [3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084037) is [3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-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-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC(c2ccc(NCC3(C(F)(F)F)CC3)nc2)C1)N1CC2(CC(c3ccc(C(F)(F)F)nc3)C2)C1.
What is the InChIKey of [3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is YXEMTINFDVPPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6N5O/c27-25(28,29)20-3-1-16(9-33-20)18-7-23(8-18)14-37(15-23)22(38)36-11-19(12-36)17-2-4-21(34-10-17)35-13-24(5-6-24)26(30,31)32/h1-4,9-10,18-19H,5-8,11-15H2,(H,34,35).
What are the key properties of [3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 539.52 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).