[(1R)-1-(3-fluorophenyl)ethyl] N-[4-(5-amino-6-methyl-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate;methyl N-[6-[5-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]carbamate;hydrochloride

C40H43ClF2N10O6 — CID 167598561

IUPAC[(1R)-1-(3-fluorophenyl)ethyl] N-[4-(5-amino-6-methyl-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate;methyl N-[6-[5-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]carbamate;hydrochloride
SMILESCOC(=O)Nc1ccc(-c2cnn(C)c2NC(=O)O[C@H](C)c2cccc(F)c2)nc1C.Cc1nc(-c2cnn(C)c2NC(=O)O[C@H](C)c2cccc(F)c2)ccc1N.Cl
InChIInChI=1S/C21H22FN5O4.C19H20FN5O2.ClH/c1-12-17(25-20(28)30-4)8-9-18(24-12)16-11-23-27(3)19(16)26-21(29)31-13(2)14-6-5-7-15(22)10-14;1-11-16(21)7-8-17(23-11)15-10-22-25(3)18(15)24-19(26)27-12(2)13-5-4-6-14(20)9-13;/h5-11,13H,1-4H3,(H,25,28)(H,26,29);4-10,12H,21H2,1-3H3,(H,24,26);1H/t13-;12-;/m11./s1
InChIKeyFYJATCZWCWUDFH-CUFXEYFYSA-N
MW833.30 g/mol
LogP8.66
Rot. Bonds9

About [(1R)-1-(3-fluorophenyl)ethyl] N-[4-(5-amino-6-methyl-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate;methyl N-[6-[5-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]carbamate;hydrochloride

[(1R)-1-(3-fluorophenyl)ethyl] N-[4-(5-amino-6-methyl-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate;methyl N-[6-[5-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]carbamate;hydrochloride (PubChem CID 167598561) has the molecular formula C40H43ClF2N10O6 and a molecular weight of 833.30 g/mol. Its IUPAC name is [(1R)-1-(3-fluorophenyl)ethyl] N-[4-(5-amino-6-methyl-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate;methyl N-[6-[5-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]carbamate;hydrochloride.

Molecular Properties

Compound Name[(1R)-1-(3-fluorophenyl)ethyl] N-[4-(5-amino-6-methyl-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate;methyl N-[6-[5-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]carbamate;hydrochloride
PubChem CID167598561
Molecular FormulaC40H43ClF2N10O6
Molecular Weight833.30 g/mol
Exact Mass832.30
IUPAC Name[(1R)-1-(3-fluorophenyl)ethyl] N-[4-(5-amino-6-methyl-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate;methyl N-[6-[5-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]carbamate;hydrochloride
SMILESCOC(=O)Nc1ccc(-c2cnn(C)c2NC(=O)O[C@H](C)c2cccc(F)c2)nc1C.Cc1nc(-c2cnn(C)c2NC(=O)O[C@H](C)c2cccc(F)c2)ccc1N.Cl
InChIInChI=1S/C21H22FN5O4.C19H20FN5O2.ClH/c1-12-17(25-20(28)30-4)8-9-18(24-12)16-11-23-27(3)19(16)26-21(29)31-13(2)14-6-5-7-15(22)10-14;1-11-16(21)7-8-17(23-11)15-10-22-25(3)18(15)24-19(26)27-12(2)13-5-4-6-14(20)9-13;/h5-11,13H,1-4H3,(H,25,28)(H,26,29);4-10,12H,21H2,1-3H3,(H,24,26);1H/t13-;12-;/m11./s1
InChIKeyFYJATCZWCWUDFH-CUFXEYFYSA-N
XLogP8.66
TPSA202.43 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.30
LogP ≤ 58.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1R)-1-(3-fluorophenyl)ethyl] N-[4-(5-amino-6-methyl-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate;methyl N-[6-[5-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]carbamate;hydrochloride with MolForge

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Related Compounds

[(1R)-1-(3-fluorophenyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate
CID 166129732
[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(cyclopropylsulfinylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 170005009
[(1R)-1-phenylethyl] N-[4-(4-aminophenyl)-1-methylpyrazol-5-yl]carbamate
CID 90298894
[(1R)-1-(2-chlorophenyl)ethyl] N-[4-[5-(methoxymethoxy)-6-methyl-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate
CID 175909953
2-[[6-[5-[[(1R)-1-cyclopentylethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 175898140
[(1R)-1-(2-fluorophenyl)ethyl] N-[5-(5-amino-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
CID 170081471
4-fluoro-2-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenoxy]benzoic acid
CID 123185550
4-fluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenoxy]benzoic acid
CID 90298465
tert-butyl N-[6-[5-[[(1S)-2-fluoro-1-(3-fluorophenyl)ethoxy]carbonylcarbamoyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]carbamate
CID 168835629
methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
CID 70819364
1-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate
CID 70819175
ethyl 2-chloro-5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]benzoate
CID 70856237

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] N-[4-(5-amino-6-methyl-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate;methyl N-[6-[5-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]carbamate;hydrochloride?
The IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] N-[4-(5-amino-6-methyl-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate;methyl N-[6-[5-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]carbamate;hydrochloride (CID 167598561) is [(1R)-1-(3-fluorophenyl)ethyl] N-[4-(5-amino-6-methyl-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate;methyl N-[6-[5-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]carbamate;hydrochloride.
What is the SMILES notation for [(1R)-1-(3-fluorophenyl)ethyl] N-[4-(5-amino-6-methyl-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate;methyl N-[6-[5-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]carbamate;hydrochloride?
The canonical SMILES for [(1R)-1-(3-fluorophenyl)ethyl] N-[4-(5-amino-6-methyl-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate;methyl N-[6-[5-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]carbamate;hydrochloride is COC(=O)Nc1ccc(-c2cnn(C)c2NC(=O)O[C@H](C)c2cccc(F)c2)nc1C.Cc1nc(-c2cnn(C)c2NC(=O)O[C@H](C)c2cccc(F)c2)ccc1N.Cl.
What is the InChIKey of [(1R)-1-(3-fluorophenyl)ethyl] N-[4-(5-amino-6-methyl-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate;methyl N-[6-[5-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]carbamate;hydrochloride?
The InChIKey is FYJATCZWCWUDFH-CUFXEYFYSA-N. The full InChI is InChI=1S/C21H22FN5O4.C19H20FN5O2.ClH/c1-12-17(25-20(28)30-4)8-9-18(24-12)16-11-23-27(3)19(16)26-21(29)31-13(2)14-6-5-7-15(22)10-14;1-11-16(21)7-8-17(23-11)15-10-22-25(3)18(15)24-19(26)27-12(2)13-5-4-6-14(20)9-13;/h5-11,13H,1-4H3,(H,25,28)(H,26,29);4-10,12H,21H2,1-3H3,(H,24,26);1H/t13-;12-;/m11./s1.
What are the key properties of [(1R)-1-(3-fluorophenyl)ethyl] N-[4-(5-amino-6-methyl-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate;methyl N-[6-[5-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]carbamate;hydrochloride?
[(1R)-1-(3-fluorophenyl)ethyl] N-[4-(5-amino-6-methyl-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate;methyl N-[6-[5-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]carbamate;hydrochloride has a molecular weight of 833.30 g/mol, XLogP of 8.66, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-fluorophenyl)ethyl] N-[4-(5-amino-6-methyl-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate;methyl N-[6-[5-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]carbamate;hydrochloride is sourced from PubChem (CID 167598561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).