[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-(4-fluoro-3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone

C26H32FN5O2 — CID 170774022

IUPAC[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-(4-fluoro-3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
SMILESCc1cc(OC2CC3CN(C(=O)N4CC5(CC(n6cnc(C7CC7)n6)C5)C4)CC3C2)ccc1F
InChIInChI=1S/C26H32FN5O2/c1-16-6-21(4-5-23(16)27)34-22-7-18-11-30(12-19(18)8-22)25(33)31-13-26(14-31)9-20(10-26)32-15-28-24(29-32)17-2-3-17/h4-6,15,17-20,22H,2-3,7-14H2,1H3
InChIKeyOXVPKNWATPRAEL-UHFFFAOYSA-N
MW465.57 g/mol
LogP4.15
Rot. Bonds4

About [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-(4-fluoro-3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-(4-fluoro-3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone (PubChem CID 170774022) has the molecular formula C26H32FN5O2 and a molecular weight of 465.57 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-(4-fluoro-3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-(4-fluoro-3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
PubChem CID170774022
Molecular FormulaC26H32FN5O2
Molecular Weight465.57 g/mol
Exact Mass465.25
IUPAC Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-(4-fluoro-3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
SMILESCc1cc(OC2CC3CN(C(=O)N4CC5(CC(n6cnc(C7CC7)n6)C5)C4)CC3C2)ccc1F
InChIInChI=1S/C26H32FN5O2/c1-16-6-21(4-5-23(16)27)34-22-7-18-11-30(12-19(18)8-22)25(33)31-13-26(14-31)9-20(10-26)32-15-28-24(29-32)17-2-3-17/h4-6,15,17-20,22H,2-3,7-14H2,1H3
InChIKeyOXVPKNWATPRAEL-UHFFFAOYSA-N
XLogP4.15
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-(4-fluoro-3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-(4-fluoro-3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone?
The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-(4-fluoro-3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone (CID 170774022) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-(4-fluoro-3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone.
What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-(4-fluoro-3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone?
The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-(4-fluoro-3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone is Cc1cc(OC2CC3CN(C(=O)N4CC5(CC(n6cnc(C7CC7)n6)C5)C4)CC3C2)ccc1F.
What is the InChIKey of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-(4-fluoro-3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone?
The InChIKey is OXVPKNWATPRAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O2/c1-16-6-21(4-5-23(16)27)34-22-7-18-11-30(12-19(18)8-22)25(33)31-13-26(14-31)9-20(10-26)32-15-28-24(29-32)17-2-3-17/h4-6,15,17-20,22H,2-3,7-14H2,1H3.
What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-(4-fluoro-3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone?
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-(4-fluoro-3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone has a molecular weight of 465.57 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[5-(4-fluoro-3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone is sourced from PubChem (CID 170774022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).