7,7-difluoro-6-methyl-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-azabicyclo[4.1.0]heptane-3-carboxamide

C16H22F2N4O2 — CID 128914698

IUPAC7,7-difluoro-6-methyl-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-azabicyclo[4.1.0]heptane-3-carboxamide
SMILESCn1cc([C@@H]2OCC[C@H]2NC(=O)N2CCC3(C)C(C2)C3(F)F)cn1
InChIInChI=1S/C16H22F2N4O2/c1-15-4-5-22(9-12(15)16(15,17)18)14(23)20-11-3-6-24-13(11)10-7-19-21(2)8-10/h7-8,11-13H,3-6,9H2,1-2H3,(H,20,23)/t11-,12?,13+,15?/m1/s1
InChIKeyOITUYLHREUYJCW-UQJCBBSYSA-N
MW340.37 g/mol
LogP1.94
Rot. Bonds2

About 7,7-difluoro-6-methyl-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-azabicyclo[4.1.0]heptane-3-carboxamide

7,7-difluoro-6-methyl-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-azabicyclo[4.1.0]heptane-3-carboxamide (PubChem CID 128914698) has the molecular formula C16H22F2N4O2 and a molecular weight of 340.37 g/mol. Its IUPAC name is 7,7-difluoro-6-methyl-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-azabicyclo[4.1.0]heptane-3-carboxamide.

Molecular Properties

Compound Name7,7-difluoro-6-methyl-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-azabicyclo[4.1.0]heptane-3-carboxamide
PubChem CID128914698
Molecular FormulaC16H22F2N4O2
Molecular Weight340.37 g/mol
Exact Mass340.17
IUPAC Name7,7-difluoro-6-methyl-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-azabicyclo[4.1.0]heptane-3-carboxamide
SMILESCn1cc([C@@H]2OCC[C@H]2NC(=O)N2CCC3(C)C(C2)C3(F)F)cn1
InChIInChI=1S/C16H22F2N4O2/c1-15-4-5-22(9-12(15)16(15,17)18)14(23)20-11-3-6-24-13(11)10-7-19-21(2)8-10/h7-8,11-13H,3-6,9H2,1-2H3,(H,20,23)/t11-,12?,13+,15?/m1/s1
InChIKeyOITUYLHREUYJCW-UQJCBBSYSA-N
XLogP1.94
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7,7-difluoro-6-methyl-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-azabicyclo[4.1.0]heptane-3-carboxamide with MolForge

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Related Compounds

1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(6-oxaspiro[2.5]octan-2-yl)urea
CID 164631338
1-[1-(4-fluorocyclohexyl)ethyl]-3-[(2R,3S)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea
CID 164640819
N-(2,2-dimethyloxolan-3-yl)-4-(1-ethylpyrazol-4-yl)piperidine-1-carboxamide
CID 128686364
1-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea
CID 129475288
3,3-difluoro-N-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]pyrrolidine-1-carboxamide
CID 128736970
N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 128914803
1-[1-(4-fluorocyclohexyl)ethyl]-3-[(2S,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea
CID 132368969
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(1-prop-2-enylpiperidin-4-yl)urea
CID 86817438
1-(4,4-dimethylpentyl)-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea
CID 86817439
(2R)-N-[(1-cyclopropylcyclopropyl)methyl]-2-(1-ethylpyrazol-4-yl)morpholine-4-carboxamide
CID 99828722
(2S)-N-[(1-cyclopropylcyclopropyl)methyl]-2-(1-ethylpyrazol-4-yl)morpholine-4-carboxamide
CID 99828723
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carboximidamide;hydroiodide
CID 109533835

Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-6-methyl-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-azabicyclo[4.1.0]heptane-3-carboxamide?
The IUPAC name of 7,7-difluoro-6-methyl-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-azabicyclo[4.1.0]heptane-3-carboxamide (CID 128914698) is 7,7-difluoro-6-methyl-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-azabicyclo[4.1.0]heptane-3-carboxamide.
What is the SMILES notation for 7,7-difluoro-6-methyl-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-azabicyclo[4.1.0]heptane-3-carboxamide?
The canonical SMILES for 7,7-difluoro-6-methyl-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-azabicyclo[4.1.0]heptane-3-carboxamide is Cn1cc([C@@H]2OCC[C@H]2NC(=O)N2CCC3(C)C(C2)C3(F)F)cn1.
What is the InChIKey of 7,7-difluoro-6-methyl-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-azabicyclo[4.1.0]heptane-3-carboxamide?
The InChIKey is OITUYLHREUYJCW-UQJCBBSYSA-N. The full InChI is InChI=1S/C16H22F2N4O2/c1-15-4-5-22(9-12(15)16(15,17)18)14(23)20-11-3-6-24-13(11)10-7-19-21(2)8-10/h7-8,11-13H,3-6,9H2,1-2H3,(H,20,23)/t11-,12?,13+,15?/m1/s1.
What are the key properties of 7,7-difluoro-6-methyl-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-azabicyclo[4.1.0]heptane-3-carboxamide?
7,7-difluoro-6-methyl-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-azabicyclo[4.1.0]heptane-3-carboxamide has a molecular weight of 340.37 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-6-methyl-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-azabicyclo[4.1.0]heptane-3-carboxamide is sourced from PubChem (CID 128914698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).