2-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methoxy]-5-methylpyridine-3-carbonitrile

C25H31N7O2 — CID 177090895

IUPAC2-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methoxy]-5-methylpyridine-3-carbonitrile
SMILESCc1cnc(OCC2CCN(C(=O)N3CC4(CC(c5n[nH]c(C6CC6)n5)C4)C3)CC2)c(C#N)c1
InChIInChI=1S/C25H31N7O2/c1-16-8-19(11-26)23(27-12-16)34-13-17-4-6-31(7-5-17)24(33)32-14-25(15-32)9-20(10-25)22-28-21(29-30-22)18-2-3-18/h8,12,17-18,20H,2-7,9-10,13-15H2,1H3,(H,28,29,30)
InChIKeyCFPAKDNJOKRGKQ-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.35
Rot. Bonds5

About 2-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methoxy]-5-methylpyridine-3-carbonitrile

2-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methoxy]-5-methylpyridine-3-carbonitrile (PubChem CID 177090895) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methoxy]-5-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methoxy]-5-methylpyridine-3-carbonitrile
PubChem CID177090895
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name2-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methoxy]-5-methylpyridine-3-carbonitrile
SMILESCc1cnc(OCC2CCN(C(=O)N3CC4(CC(c5n[nH]c(C6CC6)n5)C4)C3)CC2)c(C#N)c1
InChIInChI=1S/C25H31N7O2/c1-16-8-19(11-26)23(27-12-16)34-13-17-4-6-31(7-5-17)24(33)32-14-25(15-32)9-20(10-25)22-28-21(29-30-22)18-2-3-18/h8,12,17-18,20H,2-7,9-10,13-15H2,1H3,(H,28,29,30)
InChIKeyCFPAKDNJOKRGKQ-UHFFFAOYSA-N
XLogP3.35
TPSA111.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methoxy]-5-methylpyridine-3-carbonitrile with MolForge

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Related Compounds

5-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)pyridine-3-carbonitrile
CID 169105527
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[2-methylsulfonyl-4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 169105414
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105560
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105500
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-(5-spiro[3.3]heptan-2-ylpyrazin-2-yl)azetidin-1-yl]methanone
CID 169104896
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethyl)triazol-2-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104496
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104350
[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
3-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(difluoromethyl)-1H-pyridin-2-one
CID 169105538
[6-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104973
[6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105348
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethylsulfonimidoyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105118

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methoxy]-5-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methoxy]-5-methylpyridine-3-carbonitrile (CID 177090895) is 2-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methoxy]-5-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methoxy]-5-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methoxy]-5-methylpyridine-3-carbonitrile is Cc1cnc(OCC2CCN(C(=O)N3CC4(CC(c5n[nH]c(C6CC6)n5)C4)C3)CC2)c(C#N)c1.
What is the InChIKey of 2-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methoxy]-5-methylpyridine-3-carbonitrile?
The InChIKey is CFPAKDNJOKRGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-16-8-19(11-26)23(27-12-16)34-13-17-4-6-31(7-5-17)24(33)32-14-25(15-32)9-20(10-25)22-28-21(29-30-22)18-2-3-18/h8,12,17-18,20H,2-7,9-10,13-15H2,1H3,(H,28,29,30).
What are the key properties of 2-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methoxy]-5-methylpyridine-3-carbonitrile?
2-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methoxy]-5-methylpyridine-3-carbonitrile has a molecular weight of 461.57 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methoxy]-5-methylpyridine-3-carbonitrile is sourced from PubChem (CID 177090895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).