[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone

C22H26F3N7O2S — CID 171533087

IUPAC[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1)N1CC2(CN(Cc3cc(C(F)(F)F)sn3)C2)C1
InChIInChI=1S/C22H26F3N7O2S/c23-22(24,25)16-3-14(28-35-16)6-29-7-20(8-29)11-31(12-20)18(33)30-9-19(10-30)4-15(5-19)32-13-26-17(27-32)21(34)1-2-21/h3,13,15,34H,1-2,4-12H2
InChIKeyLQEWKLAYEZQPAJ-UHFFFAOYSA-N
MW509.56 g/mol
LogP2.31
Rot. Bonds4

About [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone

[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone (PubChem CID 171533087) has the molecular formula C22H26F3N7O2S and a molecular weight of 509.56 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
PubChem CID171533087
Molecular FormulaC22H26F3N7O2S
Molecular Weight509.56 g/mol
Exact Mass509.18
IUPAC Name[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1)N1CC2(CN(Cc3cc(C(F)(F)F)sn3)C2)C1
InChIInChI=1S/C22H26F3N7O2S/c23-22(24,25)16-3-14(28-35-16)6-29-7-20(8-29)11-31(12-20)18(33)30-9-19(10-30)4-15(5-19)32-13-26-17(27-32)21(34)1-2-21/h3,13,15,34H,1-2,4-12H2
InChIKeyLQEWKLAYEZQPAJ-UHFFFAOYSA-N
XLogP2.31
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-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]-[6-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone (CID 171533087) is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-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]-[6-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1)N1CC2(CN(Cc3cc(C(F)(F)F)sn3)C2)C1.
What is the InChIKey of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is LQEWKLAYEZQPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O2S/c23-22(24,25)16-3-14(28-35-16)6-29-7-20(8-29)11-31(12-20)18(33)30-9-19(10-30)4-15(5-19)32-13-26-17(27-32)21(34)1-2-21/h3,13,15,34H,1-2,4-12H2.
What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 509.56 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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]-[6-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 171533087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).