2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-fluorobenzonitrile

C26H29FN6O2 — CID 170774070

IUPAC2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1OC1CC2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)CC2C1
InChIInChI=1S/C26H29FN6O2/c27-20-3-4-23(17(5-20)10-28)35-22-6-18-11-31(12-19(18)7-22)25(34)32-13-26(14-32)8-21(9-26)33-15-29-24(30-33)16-1-2-16/h3-5,15-16,18-19,21-22H,1-2,6-9,11-14H2
InChIKeyCZLNGXJENMSMMR-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.71
Rot. Bonds4

About 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-fluorobenzonitrile

2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-fluorobenzonitrile (PubChem CID 170774070) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-fluorobenzonitrile
PubChem CID170774070
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1OC1CC2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)CC2C1
InChIInChI=1S/C26H29FN6O2/c27-20-3-4-23(17(5-20)10-28)35-22-6-18-11-31(12-19(18)7-22)25(34)32-13-26(14-32)8-21(9-26)33-15-29-24(30-33)16-1-2-16/h3-5,15-16,18-19,21-22H,1-2,6-9,11-14H2
InChIKeyCZLNGXJENMSMMR-UHFFFAOYSA-N
XLogP3.71
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-fluorobenzonitrile?
The IUPAC name of 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-fluorobenzonitrile (CID 170774070) is 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-fluorobenzonitrile?
The canonical SMILES for 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1OC1CC2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)CC2C1.
What is the InChIKey of 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-fluorobenzonitrile?
The InChIKey is CZLNGXJENMSMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2/c27-20-3-4-23(17(5-20)10-28)35-22-6-18-11-31(12-19(18)7-22)25(34)32-13-26(14-32)8-21(9-26)33-15-29-24(30-33)16-1-2-16/h3-5,15-16,18-19,21-22H,1-2,6-9,11-14H2.
What are the key properties of 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-fluorobenzonitrile?
2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-fluorobenzonitrile has a molecular weight of 476.56 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 170774070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).