bis([2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-2-oxoethyl]-methylazanium);bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid;chloride;iodide

C76H73ClF13IN16O16S2 — CID 167676972

IUPACbis([2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-2-oxoethyl]-methylazanium);bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid;chloride;iodide
SMILESC[NH2+]CC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.C[NH2+]CC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Cl-].[I-]
InChIInChI=1S/2C35H35F2N8O5S.3C2HF3O2.ClH.HI/c2*1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3;3*3-2(4,5)1(6)7;;/h2*5-14,18,20-23,39,48H,16-17,19H2,1-4H3;3*(H,6,7);2*1H/q2*+1;;;;;/p-2/t2*22-,23?,35+;;;;;/m00...../s1
InChIKeyMOCZDQSSPSJAAT-RNXBFHBQSA-L
MW1939.98 g/mol
LogP0.36
Rot. Bonds26

About bis([2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-2-oxoethyl]-methylazanium);bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid;chloride;iodide

bis([2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-2-oxoethyl]-methylazanium);bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid;chloride;iodide (PubChem CID 167676972) has the molecular formula C76H73ClF13IN16O16S2 and a molecular weight of 1939.98 g/mol. Its IUPAC name is bis([2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-2-oxoethyl]-methylazanium);bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid;chloride;iodide.

Molecular Properties

Compound Namebis([2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-2-oxoethyl]-methylazanium);bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid;chloride;iodide
PubChem CID167676972
Molecular FormulaC76H73ClF13IN16O16S2
Molecular Weight1939.98 g/mol
Exact Mass1938.34
IUPAC Namebis([2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-2-oxoethyl]-methylazanium);bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid;chloride;iodide
SMILESC[NH2+]CC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.C[NH2+]CC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Cl-].[I-]
InChIInChI=1S/2C35H35F2N8O5S.3C2HF3O2.ClH.HI/c2*1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3;3*3-2(4,5)1(6)7;;/h2*5-14,18,20-23,39,48H,16-17,19H2,1-4H3;3*(H,6,7);2*1H/q2*+1;;;;;/p-2/t2*22-,23?,35+;;;;;/m00...../s1
InChIKeyMOCZDQSSPSJAAT-RNXBFHBQSA-L
XLogP0.36
TPSA445.46 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001939.98
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis([2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-2-oxoethyl]-methylazanium);bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid;chloride;iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis([2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-2-oxoethyl]-methylazanium);bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid;chloride;iodide?
The IUPAC name of bis([2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-2-oxoethyl]-methylazanium);bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid;chloride;iodide (CID 167676972) is bis([2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-2-oxoethyl]-methylazanium);bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid;chloride;iodide.
What is the SMILES notation for bis([2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-2-oxoethyl]-methylazanium);bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid;chloride;iodide?
The canonical SMILES for bis([2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-2-oxoethyl]-methylazanium);bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid;chloride;iodide is C[NH2+]CC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.C[NH2+]CC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Cl-].[I-].
What is the InChIKey of bis([2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-2-oxoethyl]-methylazanium);bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid;chloride;iodide?
The InChIKey is MOCZDQSSPSJAAT-RNXBFHBQSA-L. The full InChI is InChI=1S/2C35H35F2N8O5S.3C2HF3O2.ClH.HI/c2*1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3;3*3-2(4,5)1(6)7;;/h2*5-14,18,20-23,39,48H,16-17,19H2,1-4H3;3*(H,6,7);2*1H/q2*+1;;;;;/p-2/t2*22-,23?,35+;;;;;/m00...../s1.
What are the key properties of bis([2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-2-oxoethyl]-methylazanium);bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid;chloride;iodide?
bis([2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-2-oxoethyl]-methylazanium);bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid;chloride;iodide has a molecular weight of 1939.98 g/mol, XLogP of 0.36, 26 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methoxy]-2-oxoethyl]-methylazanium);bis(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid;chloride;iodide is sourced from PubChem (CID 167676972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).