[4-[3-(1-aminocyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

C24H30F3N7O — CID 169105554

IUPAC[4-[3-(1-aminocyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESNC1(c2n[nH]c(C3CCN(C(=O)N4CC5(CC(Cc6ccc(C(F)(F)F)cn6)C5)C4)CC3)n2)CC1
InChIInChI=1S/C24H30F3N7O/c25-24(26,27)17-1-2-18(29-12-17)9-15-10-22(11-15)13-34(14-22)21(35)33-7-3-16(4-8-33)19-30-20(32-31-19)23(28)5-6-23/h1-2,12,15-16H,3-11,13-14,28H2,(H,30,31,32)
InChIKeyFJJZQIDAEXGXPM-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.42
Rot. Bonds4

About [4-[3-(1-aminocyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

[4-[3-(1-aminocyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169105554) has the molecular formula C24H30F3N7O and a molecular weight of 489.55 g/mol. Its IUPAC name is [4-[3-(1-aminocyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[4-[3-(1-aminocyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID169105554
Molecular FormulaC24H30F3N7O
Molecular Weight489.55 g/mol
Exact Mass489.25
IUPAC Name[4-[3-(1-aminocyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESNC1(c2n[nH]c(C3CCN(C(=O)N4CC5(CC(Cc6ccc(C(F)(F)F)cn6)C5)C4)CC3)n2)CC1
InChIInChI=1S/C24H30F3N7O/c25-24(26,27)17-1-2-18(29-12-17)9-15-10-22(11-15)13-34(14-22)21(35)33-7-3-16(4-8-33)19-30-20(32-31-19)23(28)5-6-23/h1-2,12,15-16H,3-11,13-14,28H2,(H,30,31,32)
InChIKeyFJJZQIDAEXGXPM-UHFFFAOYSA-N
XLogP3.42
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[3-(1-aminocyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(1-aminocyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [4-[3-(1-aminocyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169105554) is [4-[3-(1-aminocyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [4-[3-(1-aminocyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [4-[3-(1-aminocyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is NC1(c2n[nH]c(C3CCN(C(=O)N4CC5(CC(Cc6ccc(C(F)(F)F)cn6)C5)C4)CC3)n2)CC1.
What is the InChIKey of [4-[3-(1-aminocyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is FJJZQIDAEXGXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7O/c25-24(26,27)17-1-2-18(29-12-17)9-15-10-22(11-15)13-34(14-22)21(35)33-7-3-16(4-8-33)19-30-20(32-31-19)23(28)5-6-23/h1-2,12,15-16H,3-11,13-14,28H2,(H,30,31,32).
What are the key properties of [4-[3-(1-aminocyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[4-[3-(1-aminocyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 489.55 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1-aminocyclopropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169105554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).