1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl 3-aminopyrrolidine-1-carboxylate;chloride;hydrochloride

C29H31Cl2F2N7O3S — CID 10233442

IUPAC1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl 3-aminopyrrolidine-1-carboxylate;chloride;hydrochloride
SMILESCC(OC(=O)N1CCC(N)C1)[n+]1cnn(CC(O)(c2cc(F)ccc2F)C(C)c2nc(-c3ccc(C#N)cc3)cs2)c1.Cl.[Cl-]
InChIInChI=1S/C29H30F2N7O3S.2ClH/c1-18(27-35-26(14-42-27)21-5-3-20(12-32)4-6-21)29(40,24-11-22(30)7-8-25(24)31)15-38-17-37(16-34-38)19(2)41-28(39)36-10-9-23(33)13-36;;/h3-8,11,14,16-19,23,40H,9-10,13,15,33H2,1-2H3;2*1H/q+1;;/p-1
InChIKeyIJUIKZYUFIWMDI-UHFFFAOYSA-M
MW666.58 g/mol
LogP1.25
Rot. Bonds8

About 1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl 3-aminopyrrolidine-1-carboxylate;chloride;hydrochloride

1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl 3-aminopyrrolidine-1-carboxylate;chloride;hydrochloride (PubChem CID 10233442) has the molecular formula C29H31Cl2F2N7O3S and a molecular weight of 666.58 g/mol. Its IUPAC name is 1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl 3-aminopyrrolidine-1-carboxylate;chloride;hydrochloride.

Molecular Properties

Compound Name1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl 3-aminopyrrolidine-1-carboxylate;chloride;hydrochloride
PubChem CID10233442
Molecular FormulaC29H31Cl2F2N7O3S
Molecular Weight666.58 g/mol
Exact Mass665.16
IUPAC Name1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl 3-aminopyrrolidine-1-carboxylate;chloride;hydrochloride
SMILESCC(OC(=O)N1CCC(N)C1)[n+]1cnn(CC(O)(c2cc(F)ccc2F)C(C)c2nc(-c3ccc(C#N)cc3)cs2)c1.Cl.[Cl-]
InChIInChI=1S/C29H30F2N7O3S.2ClH/c1-18(27-35-26(14-42-27)21-5-3-20(12-32)4-6-21)29(40,24-11-22(30)7-8-25(24)31)15-38-17-37(16-34-38)19(2)41-28(39)36-10-9-23(33)13-36;;/h3-8,11,14,16-19,23,40H,9-10,13,15,33H2,1-2H3;2*1H/q+1;;/p-1
InChIKeyIJUIKZYUFIWMDI-UHFFFAOYSA-M
XLogP1.25
TPSA134.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.58
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl 3-aminopyrrolidine-1-carboxylate;chloride;hydrochloride?
The IUPAC name of 1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl 3-aminopyrrolidine-1-carboxylate;chloride;hydrochloride (CID 10233442) is 1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl 3-aminopyrrolidine-1-carboxylate;chloride;hydrochloride.
What is the SMILES notation for 1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl 3-aminopyrrolidine-1-carboxylate;chloride;hydrochloride?
The canonical SMILES for 1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl 3-aminopyrrolidine-1-carboxylate;chloride;hydrochloride is CC(OC(=O)N1CCC(N)C1)[n+]1cnn(CC(O)(c2cc(F)ccc2F)C(C)c2nc(-c3ccc(C#N)cc3)cs2)c1.Cl.[Cl-].
What is the InChIKey of 1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl 3-aminopyrrolidine-1-carboxylate;chloride;hydrochloride?
The InChIKey is IJUIKZYUFIWMDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30F2N7O3S.2ClH/c1-18(27-35-26(14-42-27)21-5-3-20(12-32)4-6-21)29(40,24-11-22(30)7-8-25(24)31)15-38-17-37(16-34-38)19(2)41-28(39)36-10-9-23(33)13-36;;/h3-8,11,14,16-19,23,40H,9-10,13,15,33H2,1-2H3;2*1H/q+1;;/p-1.
What are the key properties of 1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl 3-aminopyrrolidine-1-carboxylate;chloride;hydrochloride?
1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl 3-aminopyrrolidine-1-carboxylate;chloride;hydrochloride has a molecular weight of 666.58 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethyl 3-aminopyrrolidine-1-carboxylate;chloride;hydrochloride is sourced from PubChem (CID 10233442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).