N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-hydroxypyridin-1-ium-4-yl)methyl-[(1-methoxypyridin-1-ium-4-yl)methyl]amino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-oxidopyridin-1-ium-4-yl)methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide

C65H59Cl4F2N13O7+2 — CID 158262907

IUPACN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-hydroxypyridin-1-ium-4-yl)methyl-[(1-methoxypyridin-1-ium-4-yl)methyl]amino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-oxidopyridin-1-ium-4-yl)methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide
SMILESCO[n+]1ccc(CN(Cc2cc[n+](O)cc2)Cc2ccc(-c3cn[nH]c3-c3c[nH]c(C(=O)N[C@H](CO)c4ccc(F)c(Cl)c4)c3)cc2Cl)cc1.O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2[nH]ncc2-c2ccc(CNCc3cc[n+]([O-])cc3)c(Cl)c2)c[nH]1
InChIInChI=1S/C36H33Cl2FN7O4.C29H25Cl2FN6O3/c1-50-46-12-8-24(9-13-46)20-44(19-23-6-10-45(49)11-7-23)21-27-3-2-25(14-30(27)37)29-18-41-43-35(29)28-16-33(40-17-28)36(48)42-34(22-47)26-4-5-32(39)31(38)15-26;30-23-9-18(1-2-20(23)13-33-12-17-5-7-38(41)8-6-17)22-15-35-37-28(22)21-11-26(34-14-21)29(40)36-27(16-39)19-3-4-25(32)24(31)10-19/h2-18,34,47H,19-22H2,1H3,(H3-,40,41,42,43,48,49);1-11,14-15,27,33-34,39H,12-13,16H2,(H,35,37)(H,36,40)/q+1;/p+1/t34-;27-/m11/s1
InChIKeyGICAQYFWDJTUOC-WUIYVBSQSA-O
MW1314.08 g/mol
LogP9.96
Rot. Bonds23

About N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-hydroxypyridin-1-ium-4-yl)methyl-[(1-methoxypyridin-1-ium-4-yl)methyl]amino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-oxidopyridin-1-ium-4-yl)methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-hydroxypyridin-1-ium-4-yl)methyl-[(1-methoxypyridin-1-ium-4-yl)methyl]amino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-oxidopyridin-1-ium-4-yl)methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide (PubChem CID 158262907) has the molecular formula C65H59Cl4F2N13O7+2 and a molecular weight of 1314.08 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-hydroxypyridin-1-ium-4-yl)methyl-[(1-methoxypyridin-1-ium-4-yl)methyl]amino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-oxidopyridin-1-ium-4-yl)methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-hydroxypyridin-1-ium-4-yl)methyl-[(1-methoxypyridin-1-ium-4-yl)methyl]amino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-oxidopyridin-1-ium-4-yl)methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide
PubChem CID158262907
Molecular FormulaC65H59Cl4F2N13O7+2
Molecular Weight1314.08 g/mol
Exact Mass1311.34
IUPAC NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-hydroxypyridin-1-ium-4-yl)methyl-[(1-methoxypyridin-1-ium-4-yl)methyl]amino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-oxidopyridin-1-ium-4-yl)methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide
SMILESCO[n+]1ccc(CN(Cc2cc[n+](O)cc2)Cc2ccc(-c3cn[nH]c3-c3c[nH]c(C(=O)N[C@H](CO)c4ccc(F)c(Cl)c4)c3)cc2Cl)cc1.O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2[nH]ncc2-c2ccc(CNCc3cc[n+]([O-])cc3)c(Cl)c2)c[nH]1
InChIInChI=1S/C36H33Cl2FN7O4.C29H25Cl2FN6O3/c1-50-46-12-8-24(9-13-46)20-44(19-23-6-10-45(49)11-7-23)21-27-3-2-25(14-30(27)37)29-18-41-43-35(29)28-16-33(40-17-28)36(48)42-34(22-47)26-4-5-32(39)31(38)15-26;30-23-9-18(1-2-20(23)13-33-12-17-5-7-38(41)8-6-17)22-15-35-37-28(22)21-11-26(34-14-21)29(40)36-27(16-39)19-3-4-25(32)24(31)10-19/h2-18,34,47H,19-22H2,1H3,(H3-,40,41,42,43,48,49);1-11,14-15,27,33-34,39H,12-13,16H2,(H,35,37)(H,36,40)/q+1;/p+1/t34-;27-/m11/s1
InChIKeyGICAQYFWDJTUOC-WUIYVBSQSA-O
XLogP9.96
TPSA267.03 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001314.08
LogP ≤ 59.96
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-hydroxypyridin-1-ium-4-yl)methyl-[(1-methoxypyridin-1-ium-4-yl)methyl]amino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-oxidopyridin-1-ium-4-yl)methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-hydroxypyridin-1-ium-4-yl)methyl-[(1-methoxypyridin-1-ium-4-yl)methyl]amino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-oxidopyridin-1-ium-4-yl)methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide (CID 158262907) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-hydroxypyridin-1-ium-4-yl)methyl-[(1-methoxypyridin-1-ium-4-yl)methyl]amino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-oxidopyridin-1-ium-4-yl)methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-hydroxypyridin-1-ium-4-yl)methyl-[(1-methoxypyridin-1-ium-4-yl)methyl]amino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-oxidopyridin-1-ium-4-yl)methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-hydroxypyridin-1-ium-4-yl)methyl-[(1-methoxypyridin-1-ium-4-yl)methyl]amino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-oxidopyridin-1-ium-4-yl)methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide is CO[n+]1ccc(CN(Cc2cc[n+](O)cc2)Cc2ccc(-c3cn[nH]c3-c3c[nH]c(C(=O)N[C@H](CO)c4ccc(F)c(Cl)c4)c3)cc2Cl)cc1.O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2[nH]ncc2-c2ccc(CNCc3cc[n+]([O-])cc3)c(Cl)c2)c[nH]1.
What is the InChIKey of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-hydroxypyridin-1-ium-4-yl)methyl-[(1-methoxypyridin-1-ium-4-yl)methyl]amino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-oxidopyridin-1-ium-4-yl)methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is GICAQYFWDJTUOC-WUIYVBSQSA-O. The full InChI is InChI=1S/C36H33Cl2FN7O4.C29H25Cl2FN6O3/c1-50-46-12-8-24(9-13-46)20-44(19-23-6-10-45(49)11-7-23)21-27-3-2-25(14-30(27)37)29-18-41-43-35(29)28-16-33(40-17-28)36(48)42-34(22-47)26-4-5-32(39)31(38)15-26;30-23-9-18(1-2-20(23)13-33-12-17-5-7-38(41)8-6-17)22-15-35-37-28(22)21-11-26(34-14-21)29(40)36-27(16-39)19-3-4-25(32)24(31)10-19/h2-18,34,47H,19-22H2,1H3,(H3-,40,41,42,43,48,49);1-11,14-15,27,33-34,39H,12-13,16H2,(H,35,37)(H,36,40)/q+1;/p+1/t34-;27-/m11/s1.
What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-hydroxypyridin-1-ium-4-yl)methyl-[(1-methoxypyridin-1-ium-4-yl)methyl]amino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-oxidopyridin-1-ium-4-yl)methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide?
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-hydroxypyridin-1-ium-4-yl)methyl-[(1-methoxypyridin-1-ium-4-yl)methyl]amino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-oxidopyridin-1-ium-4-yl)methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 1314.08 g/mol, XLogP of 9.96, 23 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-hydroxypyridin-1-ium-4-yl)methyl-[(1-methoxypyridin-1-ium-4-yl)methyl]amino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-[[(1-oxidopyridin-1-ium-4-yl)methylamino]methyl]phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 158262907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).