(1S,5R)-3-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide

C19H23FN4O — CID 56907099

IUPAC(1S,5R)-3-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCNC(=O)C1[C@H]2CN(Cc3cc(F)ccc3-n3nc(C)cc3C)C[C@@H]12
InChIInChI=1S/C19H23FN4O/c1-11-6-12(2)24(22-11)17-5-4-14(20)7-13(17)8-23-9-15-16(10-23)18(15)19(25)21-3/h4-7,15-16,18H,8-10H2,1-3H3,(H,21,25)/t15-,16+,18?
InChIKeyHOTKGQAQNLZJHA-BYICEURKSA-N
MW342.42 g/mol
LogP2.05
Rot. Bonds4

About (1S,5R)-3-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1S,5R)-3-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 56907099) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is (1S,5R)-3-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-3-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID56907099
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name(1S,5R)-3-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCNC(=O)C1[C@H]2CN(Cc3cc(F)ccc3-n3nc(C)cc3C)C[C@@H]12
InChIInChI=1S/C19H23FN4O/c1-11-6-12(2)24(22-11)17-5-4-14(20)7-13(17)8-23-9-15-16(10-23)18(15)19(25)21-3/h4-7,15-16,18H,8-10H2,1-3H3,(H,21,25)/t15-,16+,18?
InChIKeyHOTKGQAQNLZJHA-BYICEURKSA-N
XLogP2.05
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (1S,5R)-3-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 56907099) is (1S,5R)-3-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (1S,5R)-3-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (1S,5R)-3-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide is CNC(=O)C1[C@H]2CN(Cc3cc(F)ccc3-n3nc(C)cc3C)C[C@@H]12.
What is the InChIKey of (1S,5R)-3-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is HOTKGQAQNLZJHA-BYICEURKSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-11-6-12(2)24(22-11)17-5-4-14(20)7-13(17)8-23-9-15-16(10-23)18(15)19(25)21-3/h4-7,15-16,18H,8-10H2,1-3H3,(H,21,25)/t15-,16+,18?.
What are the key properties of (1S,5R)-3-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(1S,5R)-3-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 56907099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).