[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone

C23H27FN6O — CID 155882277

IUPAC[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone
SMILESCC(C)Cn1cnnc1C1CN(C(=O)c2cn[nH]c2-c2ccc(F)cc2)CC12CCC2
InChIInChI=1S/C23H27FN6O/c1-15(2)11-30-14-26-28-21(30)19-12-29(13-23(19)8-3-9-23)22(31)18-10-25-27-20(18)16-4-6-17(24)7-5-16/h4-7,10,14-15,19H,3,8-9,11-13H2,1-2H3,(H,25,27)
InChIKeyBFTGHAFPAFVAEM-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.87
Rot. Bonds5

About [5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone

[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone (PubChem CID 155882277) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone
PubChem CID155882277
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone
SMILESCC(C)Cn1cnnc1C1CN(C(=O)c2cn[nH]c2-c2ccc(F)cc2)CC12CCC2
InChIInChI=1S/C23H27FN6O/c1-15(2)11-30-14-26-28-21(30)19-12-29(13-23(19)8-3-9-23)22(31)18-10-25-27-20(18)16-4-6-17(24)7-5-16/h4-7,10,14-15,19H,3,8-9,11-13H2,1-2H3,(H,25,27)
InChIKeyBFTGHAFPAFVAEM-UHFFFAOYSA-N
XLogP3.87
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,3-dimethoxyphenyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone
CID 155882265
N-(2,5-difluorophenyl)-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decane-2-carboxamide
CID 146071752
[(3S)-3-ethoxypiperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 95584023
N-[[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methyl]methanesulfonamide
CID 51964813
3-[6-[5-(4-methoxyphenyl)-1H-pyrazole-4-carbonyl]-6-azaspiro[3.4]octan-8-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 154579681
(3-methylimidazol-4-yl)-[8-(4-propyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]methanone
CID 155882242
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride
CID 120658691
(4-amino-3,3-dimethylpiperidin-1-yl)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride
CID 120815955
[8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]-(3-methylimidazol-4-yl)methanone
CID 155882297
(2S)-4-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 125118691
(4-aminopiperidin-1-yl)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride
CID 119376653
[8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]-(3-methyl-2-pyridinyl)methanone
CID 155882507

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone?
The IUPAC name of [5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone (CID 155882277) is [5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone?
The canonical SMILES for [5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone is CC(C)Cn1cnnc1C1CN(C(=O)c2cn[nH]c2-c2ccc(F)cc2)CC12CCC2.
What is the InChIKey of [5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone?
The InChIKey is BFTGHAFPAFVAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O/c1-15(2)11-30-14-26-28-21(30)19-12-29(13-23(19)8-3-9-23)22(31)18-10-25-27-20(18)16-4-6-17(24)7-5-16/h4-7,10,14-15,19H,3,8-9,11-13H2,1-2H3,(H,25,27).
What are the key properties of [5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone?
[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone has a molecular weight of 422.51 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone is sourced from PubChem (CID 155882277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).