1-[7-[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one

C22H23F5N4O2 — CID 170757688

IUPAC1-[7-[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1CC2(CCN(C(=O)c3cnn(Cc4ccc(F)c(F)c4)c3)C2)C1)C(F)(F)F
InChIInChI=1S/C22H23F5N4O2/c1-20(2,22(25,26)27)19(33)30-12-21(13-30)5-6-29(11-21)18(32)15-8-28-31(10-15)9-14-3-4-16(23)17(24)7-14/h3-4,7-8,10H,5-6,9,11-13H2,1-2H3
InChIKeyUYGJAGWNQYZRRC-UHFFFAOYSA-N
MW470.44 g/mol
LogP3.47
Rot. Bonds4

About 1-[7-[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one

1-[7-[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one (PubChem CID 170757688) has the molecular formula C22H23F5N4O2 and a molecular weight of 470.44 g/mol. Its IUPAC name is 1-[7-[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[7-[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
PubChem CID170757688
Molecular FormulaC22H23F5N4O2
Molecular Weight470.44 g/mol
Exact Mass470.17
IUPAC Name1-[7-[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1CC2(CCN(C(=O)c3cnn(Cc4ccc(F)c(F)c4)c3)C2)C1)C(F)(F)F
InChIInChI=1S/C22H23F5N4O2/c1-20(2,22(25,26)27)19(33)30-12-21(13-30)5-6-29(11-21)18(32)15-8-28-31(10-15)9-14-3-4-16(23)17(24)7-14/h3-4,7-8,10H,5-6,9,11-13H2,1-2H3
InChIKeyUYGJAGWNQYZRRC-UHFFFAOYSA-N
XLogP3.47
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[7-[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde
CID 170758635
1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63754609
2-[[4-(2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl)pyrazol-1-yl]methyl]benzoic acid
CID 170759086
2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-spiro[3.5]non-7-en-7-ylbenzoic acid
CID 170757463
5-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]-1H-pyridin-2-one
CID 45224663
[7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone;ethane;N-[(3-fluorophenyl)methyl]formamide;molecular hydrogen
CID 164603952
2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid
CID 174319004
3,3,3-trifluoro-2,2-dimethyl-1-[10-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]propan-1-one
CID 171318401
1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one
CID 42403983
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone
CID 107886857
cyclopenten-1-yl-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 45186865
[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methanamine
CID 82929588

Frequently Asked Questions

What is the IUPAC name of 1-[7-[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[7-[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one (CID 170757688) is 1-[7-[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[7-[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[7-[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one is CC(C)(C(=O)N1CC2(CCN(C(=O)c3cnn(Cc4ccc(F)c(F)c4)c3)C2)C1)C(F)(F)F.
What is the InChIKey of 1-[7-[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one?
The InChIKey is UYGJAGWNQYZRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N4O2/c1-20(2,22(25,26)27)19(33)30-12-21(13-30)5-6-29(11-21)18(32)15-8-28-31(10-15)9-14-3-4-16(23)17(24)7-14/h3-4,7-8,10H,5-6,9,11-13H2,1-2H3.
What are the key properties of 1-[7-[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one?
1-[7-[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one has a molecular weight of 470.44 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one is sourced from PubChem (CID 170757688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).