(2S)-3-(4-fluorophenyl)-N-[5-(2-methyl-4-pyridinyl)-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide;dihydrochloride

C22H23Cl2FN6OS — CID 67496745

IUPAC(2S)-3-(4-fluorophenyl)-N-[5-(2-methyl-4-pyridinyl)-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide;dihydrochloride
SMILESCc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3cscn3)n[nH]2)ccn1.Cl.Cl
InChIInChI=1S/C22H21FN6OS.2ClH/c1-14-8-16(6-7-24-14)19-10-21(29-28-19)27-22(30)20(25-11-18-12-31-13-26-18)9-15-2-4-17(23)5-3-15;;/h2-8,10,12-13,20,25H,9,11H2,1H3,(H2,27,28,29,30);2*1H/t20-;;/m0../s1
InChIKeyAHZUPHSSQFIKCO-FJSYBICCSA-N
MW509.44 g/mol
LogP4.56
Rot. Bonds8

About (2S)-3-(4-fluorophenyl)-N-[5-(2-methyl-4-pyridinyl)-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide;dihydrochloride

(2S)-3-(4-fluorophenyl)-N-[5-(2-methyl-4-pyridinyl)-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide;dihydrochloride (PubChem CID 67496745) has the molecular formula C22H23Cl2FN6OS and a molecular weight of 509.44 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)-N-[5-(2-methyl-4-pyridinyl)-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)-N-[5-(2-methyl-4-pyridinyl)-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide;dihydrochloride
PubChem CID67496745
Molecular FormulaC22H23Cl2FN6OS
Molecular Weight509.44 g/mol
Exact Mass508.10
IUPAC Name(2S)-3-(4-fluorophenyl)-N-[5-(2-methyl-4-pyridinyl)-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide;dihydrochloride
SMILESCc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3cscn3)n[nH]2)ccn1.Cl.Cl
InChIInChI=1S/C22H21FN6OS.2ClH/c1-14-8-16(6-7-24-14)19-10-21(29-28-19)27-22(30)20(25-11-18-12-31-13-26-18)9-15-2-4-17(23)5-3-15;;/h2-8,10,12-13,20,25H,9,11H2,1H3,(H2,27,28,29,30);2*1H/t20-;;/m0../s1
InChIKeyAHZUPHSSQFIKCO-FJSYBICCSA-N
XLogP4.56
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(4-fluorophenyl)-N-[5-[2-(methylamino)-4-pyridinyl]-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67496883
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate;(2S)-3-phenyl-N-(5-pyridin-4-yl-1H-pyrazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide;5-pyridin-4-yl-1H-pyrazol-3-amine
CID 159341126
3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67497942
(2S)-3-phenyl-N-(3-pyridin-4-yl-1,2-oxazol-5-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67497464
(2S)-N-[1-ethyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide
CID 67497343
(2S)-3-phenyl-N-(2-pyridin-4-yl-1,3-thiazol-5-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67497281
N,N-dimethyl-3-[[3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylbenzamide
CID 67497676
N-(3-penta-1,3-dien-2-yl-1,2-oxazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 91484912
(2S)-N-[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide
CID 67496722
2-[(4-fluorophenyl)sulfonylamino]-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 75191814
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 46388558
(3S)-4-phenyl-1-(3-pyridin-4-yl-1,2-oxazol-5-yl)-3-(1,3-thiazol-4-ylmethylamino)butan-2-one
CID 162056146

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorophenyl)-N-[5-(2-methyl-4-pyridinyl)-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide;dihydrochloride?
The IUPAC name of (2S)-3-(4-fluorophenyl)-N-[5-(2-methyl-4-pyridinyl)-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide;dihydrochloride (CID 67496745) is (2S)-3-(4-fluorophenyl)-N-[5-(2-methyl-4-pyridinyl)-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide;dihydrochloride.
What is the SMILES notation for (2S)-3-(4-fluorophenyl)-N-[5-(2-methyl-4-pyridinyl)-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide;dihydrochloride?
The canonical SMILES for (2S)-3-(4-fluorophenyl)-N-[5-(2-methyl-4-pyridinyl)-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide;dihydrochloride is Cc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3cscn3)n[nH]2)ccn1.Cl.Cl.
What is the InChIKey of (2S)-3-(4-fluorophenyl)-N-[5-(2-methyl-4-pyridinyl)-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide;dihydrochloride?
The InChIKey is AHZUPHSSQFIKCO-FJSYBICCSA-N. The full InChI is InChI=1S/C22H21FN6OS.2ClH/c1-14-8-16(6-7-24-14)19-10-21(29-28-19)27-22(30)20(25-11-18-12-31-13-26-18)9-15-2-4-17(23)5-3-15;;/h2-8,10,12-13,20,25H,9,11H2,1H3,(H2,27,28,29,30);2*1H/t20-;;/m0../s1.
What are the key properties of (2S)-3-(4-fluorophenyl)-N-[5-(2-methyl-4-pyridinyl)-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide;dihydrochloride?
(2S)-3-(4-fluorophenyl)-N-[5-(2-methyl-4-pyridinyl)-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide;dihydrochloride has a molecular weight of 509.44 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorophenyl)-N-[5-(2-methyl-4-pyridinyl)-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide;dihydrochloride is sourced from PubChem (CID 67496745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).