2-(2,5-difluorophenoxy)-1-[1-(1-methylpyrazole-4-carbonyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone;formic acid

C19H20F2N4O5 — CID 155872168

IUPAC2-(2,5-difluorophenoxy)-1-[1-(1-methylpyrazole-4-carbonyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone;formic acid
SMILESCn1cc(C(=O)N2CCC23CN(C(=O)COc2cc(F)ccc2F)C3)cn1.O=CO
InChIInChI=1S/C18H18F2N4O3.CH2O2/c1-22-8-12(7-21-22)17(26)24-5-4-18(24)10-23(11-18)16(25)9-27-15-6-13(19)2-3-14(15)20;2-1-3/h2-3,6-8H,4-5,9-11H2,1H3;1H,(H,2,3)
InChIKeyMHEOAFUZJBCGOG-UHFFFAOYSA-N
MW422.39 g/mol
LogP0.90
Rot. Bonds4

About 2-(2,5-difluorophenoxy)-1-[1-(1-methylpyrazole-4-carbonyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone;formic acid

2-(2,5-difluorophenoxy)-1-[1-(1-methylpyrazole-4-carbonyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone;formic acid (PubChem CID 155872168) has the molecular formula C19H20F2N4O5 and a molecular weight of 422.39 g/mol. Its IUPAC name is 2-(2,5-difluorophenoxy)-1-[1-(1-methylpyrazole-4-carbonyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone;formic acid.

Molecular Properties

Compound Name2-(2,5-difluorophenoxy)-1-[1-(1-methylpyrazole-4-carbonyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone;formic acid
PubChem CID155872168
Molecular FormulaC19H20F2N4O5
Molecular Weight422.39 g/mol
Exact Mass422.14
IUPAC Name2-(2,5-difluorophenoxy)-1-[1-(1-methylpyrazole-4-carbonyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone;formic acid
SMILESCn1cc(C(=O)N2CCC23CN(C(=O)COc2cc(F)ccc2F)C3)cn1.O=CO
InChIInChI=1S/C18H18F2N4O3.CH2O2/c1-22-8-12(7-21-22)17(26)24-5-4-18(24)10-23(11-18)16(25)9-27-15-6-13(19)2-3-14(15)20;2-1-3/h2-3,6-8H,4-5,9-11H2,1H3;1H,(H,2,3)
InChIKeyMHEOAFUZJBCGOG-UHFFFAOYSA-N
XLogP0.90
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(5-cyclopropyl-1,2-oxazol-3-yl)-[1-(1-methylpyrazole-4-carbonyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone
CID 131684242
2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727182
2-(2,5-difluorophenoxy)-1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 131696926
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 120807557
(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124697935
[3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 127245267
2-[1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 75435113
(4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate
CID 75484648
2-(2,5-difluorophenoxy)-1-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95341004
2-[2-(azetidin-1-yl)-2-oxoethoxy]-4-fluorobenzoic acid
CID 107014541
2-(2-fluorophenoxy)-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115875253
[2-(4-fluorophenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 55425854

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenoxy)-1-[1-(1-methylpyrazole-4-carbonyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone;formic acid?
The IUPAC name of 2-(2,5-difluorophenoxy)-1-[1-(1-methylpyrazole-4-carbonyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone;formic acid (CID 155872168) is 2-(2,5-difluorophenoxy)-1-[1-(1-methylpyrazole-4-carbonyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone;formic acid.
What is the SMILES notation for 2-(2,5-difluorophenoxy)-1-[1-(1-methylpyrazole-4-carbonyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone;formic acid?
The canonical SMILES for 2-(2,5-difluorophenoxy)-1-[1-(1-methylpyrazole-4-carbonyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone;formic acid is Cn1cc(C(=O)N2CCC23CN(C(=O)COc2cc(F)ccc2F)C3)cn1.O=CO.
What is the InChIKey of 2-(2,5-difluorophenoxy)-1-[1-(1-methylpyrazole-4-carbonyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone;formic acid?
The InChIKey is MHEOAFUZJBCGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O3.CH2O2/c1-22-8-12(7-21-22)17(26)24-5-4-18(24)10-23(11-18)16(25)9-27-15-6-13(19)2-3-14(15)20;2-1-3/h2-3,6-8H,4-5,9-11H2,1H3;1H,(H,2,3).
What are the key properties of 2-(2,5-difluorophenoxy)-1-[1-(1-methylpyrazole-4-carbonyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone;formic acid?
2-(2,5-difluorophenoxy)-1-[1-(1-methylpyrazole-4-carbonyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone;formic acid has a molecular weight of 422.39 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenoxy)-1-[1-(1-methylpyrazole-4-carbonyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone;formic acid is sourced from PubChem (CID 155872168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).