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

C24H28F3N7O2 — CID 166083966

IUPAC[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]amino]-3-pyridinyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(NC3(C(F)(F)F)CC3)nc2)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C24H28F3N7O2/c25-24(26,27)23(5-6-23)30-18-2-1-15(9-28-18)16-10-32(11-16)20(35)33-12-21(13-33)7-17(8-21)34-14-29-19(31-34)22(36)3-4-22/h1-2,9,14,16-17,36H,3-8,10-13H2,(H,28,30)
InChIKeyWXCUUXAHXSPALE-UHFFFAOYSA-N
MW503.53 g/mol
LogP3.02
Rot. Bonds5

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

[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]amino]-3-pyridinyl]azetidin-1-yl]methanone (PubChem CID 166083966) has the molecular formula C24H28F3N7O2 and a molecular weight of 503.53 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]amino]-3-pyridinyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]amino]-3-pyridinyl]azetidin-1-yl]methanone
PubChem CID166083966
Molecular FormulaC24H28F3N7O2
Molecular Weight503.53 g/mol
Exact Mass503.23
IUPAC Name[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]amino]-3-pyridinyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(NC3(C(F)(F)F)CC3)nc2)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C24H28F3N7O2/c25-24(26,27)23(5-6-23)30-18-2-1-15(9-28-18)16-10-32(11-16)20(35)33-12-21(13-33)7-17(8-21)34-14-29-19(31-34)22(36)3-4-22/h1-2,9,14,16-17,36H,3-8,10-13H2,(H,28,30)
InChIKeyWXCUUXAHXSPALE-UHFFFAOYSA-N
XLogP3.02
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]amino]-3-pyridinyl]azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]amino]-3-pyridinyl]azetidin-1-yl]methanone?
The IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]amino]-3-pyridinyl]azetidin-1-yl]methanone (CID 166083966) is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]amino]-3-pyridinyl]azetidin-1-yl]methanone.
What is the SMILES notation for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]amino]-3-pyridinyl]azetidin-1-yl]methanone?
The canonical SMILES for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]amino]-3-pyridinyl]azetidin-1-yl]methanone is O=C(N1CC(c2ccc(NC3(C(F)(F)F)CC3)nc2)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1.
What is the InChIKey of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]amino]-3-pyridinyl]azetidin-1-yl]methanone?
The InChIKey is WXCUUXAHXSPALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O2/c25-24(26,27)23(5-6-23)30-18-2-1-15(9-28-18)16-10-32(11-16)20(35)33-12-21(13-33)7-17(8-21)34-14-29-19(31-34)22(36)3-4-22/h1-2,9,14,16-17,36H,3-8,10-13H2,(H,28,30).
What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]amino]-3-pyridinyl]azetidin-1-yl]methanone?
[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]amino]-3-pyridinyl]azetidin-1-yl]methanone has a molecular weight of 503.53 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[[1-(trifluoromethyl)cyclopropyl]amino]-3-pyridinyl]azetidin-1-yl]methanone is sourced from PubChem (CID 166083966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).