(1S,2R,4R)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C23H26FN5OS — CID 135118516

IUPAC(1S,2R,4R)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CNC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2
InChIInChI=1S/C23H26FN5OS/c1-14-20(15(2)29(28-14)19-6-3-16(24)4-7-19)11-25-22(30)23(10-18-12-31-13-26-18)9-17-5-8-21(23)27-17/h3-4,6-7,12-13,17,21,27H,5,8-11H2,1-2H3,(H,25,30)/t17-,21+,23-/m1/s1
InChIKeyFFLFIGHBGRZRDM-FRGLQRNOSA-N
MW439.56 g/mol
LogP3.45
Rot. Bonds6

About (1S,2R,4R)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4R)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 135118516) has the molecular formula C23H26FN5OS and a molecular weight of 439.56 g/mol. Its IUPAC name is (1S,2R,4R)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4R)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID135118516
Molecular FormulaC23H26FN5OS
Molecular Weight439.56 g/mol
Exact Mass439.18
IUPAC Name(1S,2R,4R)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CNC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2
InChIInChI=1S/C23H26FN5OS/c1-14-20(15(2)29(28-14)19-6-3-16(24)4-7-19)11-25-22(30)23(10-18-12-31-13-26-18)9-17-5-8-21(23)27-17/h3-4,6-7,12-13,17,21,27H,5,8-11H2,1-2H3,(H,25,30)/t17-,21+,23-/m1/s1
InChIKeyFFLFIGHBGRZRDM-FRGLQRNOSA-N
XLogP3.45
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2R,4R)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,4S)-N-[3-(diethylamino)propyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 154924021
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(imidazol-1-ylmethyl)cyclopropane-1-carboxamide
CID 118775927
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
CID 46972814
N-cyclopentyl-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 46489384
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
CID 154571332
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 99699804
2-(ethylamino)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]pyrimidine-5-carboxamide
CID 72856313
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide
CID 119691759
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 131944912
(2R)-2-(3,5-dimethylpyrazol-1-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]butanamide
CID 51593677
(1R,2R,4S)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 154919539
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methylpiperidin-4-yl)acetamide;hydrochloride
CID 120555554

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4R)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 135118516) is (1S,2R,4R)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4R)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4R)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is Cc1nn(-c2ccc(F)cc2)c(C)c1CNC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2.
What is the InChIKey of (1S,2R,4R)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is FFLFIGHBGRZRDM-FRGLQRNOSA-N. The full InChI is InChI=1S/C23H26FN5OS/c1-14-20(15(2)29(28-14)19-6-3-16(24)4-7-19)11-25-22(30)23(10-18-12-31-13-26-18)9-17-5-8-21(23)27-17/h3-4,6-7,12-13,17,21,27H,5,8-11H2,1-2H3,(H,25,30)/t17-,21+,23-/m1/s1.
What are the key properties of (1S,2R,4R)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4R)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 135118516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).