[6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C24H32FN5O — CID 45179126

IUPAC[6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)C2CC23CCN(Cc2cnn(-c4ccc(F)cc4)c2)CC3)CC1
InChIInChI=1S/C24H32FN5O/c1-27-9-2-10-29(14-13-27)23(31)22-15-24(22)7-11-28(12-8-24)17-19-16-26-30(18-19)21-5-3-20(25)4-6-21/h3-6,16,18,22H,2,7-15,17H2,1H3
InChIKeyCMCCUARZNIHBNX-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.78
Rot. Bonds4

About [6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 45179126) has the molecular formula C24H32FN5O and a molecular weight of 425.55 g/mol. Its IUPAC name is [6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID45179126
Molecular FormulaC24H32FN5O
Molecular Weight425.55 g/mol
Exact Mass425.26
IUPAC Name[6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)C2CC23CCN(Cc2cnn(-c4ccc(F)cc4)c2)CC3)CC1
InChIInChI=1S/C24H32FN5O/c1-27-9-2-10-29(14-13-27)23(31)22-15-24(22)7-11-28(12-8-24)17-19-16-26-30(18-19)21-5-3-20(25)4-6-21/h3-6,16,18,22H,2,7-15,17H2,1H3
InChIKeyCMCCUARZNIHBNX-UHFFFAOYSA-N
XLogP2.78
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone with MolForge

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Related Compounds

[6-[(4-ethylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45216325
[6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45179643
[6-[(3-ethoxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 126466560
[6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45201757
[6-(2-ethylbutyl)-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 126465312
(2R)-N-(3-phenylpropyl)-6-[(1-phenylpyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42245962
[6-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 56856094
1-methyl-4-[[1-(4-phenylphenyl)pyrazol-4-yl]methyl]piperazine
CID 126605115
(2S)-1-acetyl-4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]piperazine-2-carboxamide
CID 125001338
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
CID 87030114
4,4-difluoro-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]piperidine
CID 77082922
N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrrolidin-1-ylcyclopentane-1-carboxamide
CID 70712085

Frequently Asked Questions

What is the IUPAC name of [6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 45179126) is [6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)C2CC23CCN(Cc2cnn(-c4ccc(F)cc4)c2)CC3)CC1.
What is the InChIKey of [6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is CMCCUARZNIHBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O/c1-27-9-2-10-29(14-13-27)23(31)22-15-24(22)7-11-28(12-8-24)17-19-16-26-30(18-19)21-5-3-20(25)4-6-21/h3-6,16,18,22H,2,7-15,17H2,1H3.
What are the key properties of [6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 425.55 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 45179126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).