[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]methanone

C18H25F3N6O — CID 176654766

IUPAC[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC[C@H](c2ncn[nH]2)C1)N1CC2(CC(NCC3(C(F)(F)F)CC3)C2)C1
InChIInChI=1S/C18H25F3N6O/c19-18(20,21)17(2-3-17)8-22-13-5-16(6-13)9-27(10-16)15(28)26-4-1-12(7-26)14-23-11-24-25-14/h11-13,22H,1-10H2,(H,23,24,25)/t12-/m0/s1
InChIKeyYHIGKAZWTFJNMM-LBPRGKRZSA-N
MW398.43 g/mol
LogP2.11
Rot. Bonds4

About [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]methanone

[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 176654766) has the molecular formula C18H25F3N6O and a molecular weight of 398.43 g/mol. Its IUPAC name is [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID176654766
Molecular FormulaC18H25F3N6O
Molecular Weight398.43 g/mol
Exact Mass398.20
IUPAC Name[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC[C@H](c2ncn[nH]2)C1)N1CC2(CC(NCC3(C(F)(F)F)CC3)C2)C1
InChIInChI=1S/C18H25F3N6O/c19-18(20,21)17(2-3-17)8-22-13-5-16(6-13)9-27(10-16)15(28)26-4-1-12(7-26)14-23-11-24-25-14/h11-13,22H,1-10H2,(H,23,24,25)/t12-/m0/s1
InChIKeyYHIGKAZWTFJNMM-LBPRGKRZSA-N
XLogP2.11
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Related Compounds

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104272
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)azetidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104498
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104629
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104664
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 169104692
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104780
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104963
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105059
[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105223
[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105253
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105309
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105342

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 176654766) is [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC[C@H](c2ncn[nH]2)C1)N1CC2(CC(NCC3(C(F)(F)F)CC3)C2)C1.
What is the InChIKey of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is YHIGKAZWTFJNMM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25F3N6O/c19-18(20,21)17(2-3-17)8-22-13-5-16(6-13)9-27(10-16)15(28)26-4-1-12(7-26)14-23-11-24-25-14/h11-13,22H,1-10H2,(H,23,24,25)/t12-/m0/s1.
What are the key properties of [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]methanone?
[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 398.43 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 176654766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).