1-(2-chloro-6-fluorophenyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-4-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chlorothiophen-3-yl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methoxy-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C70H75Cl3F2N26O17S5 — CID 157380867

IUPAC1-(2-chloro-6-fluorophenyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-4-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chlorothiophen-3-yl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methoxy-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCC(OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1c(F)cccc1Cl.CC(OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1c(F)ccnc1Cl.COc1ncccc1[C@@H](C)OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C.C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1cscc1Cl
InChIInChI=1S/C19H23N7O5S.C18H18ClFN6O4S.C17H17ClFN7O4S.C16H17ClN6O4S2/c1-11-14(24-32(5,28)29)8-9-15(21-11)16-17(26(3)25-23-16)22-19(27)31-12(2)13-7-6-10-20-18(13)30-4;1-10(15-12(19)5-4-6-13(15)20)30-18(27)22-17-16(23-25-26(17)2)14-8-7-11(9-21-14)24-31(3,28)29;1-9(13-11(19)6-7-20-15(13)18)30-17(27)22-16-14(23-25-26(16)2)12-5-4-10(8-21-12)24-31(3,28)29;1-9(11-7-28-8-12(11)17)27-16(24)19-15-14(20-22-23(15)2)13-5-4-10(6-18-13)21-29(3,25)26/h6-10,12,24H,1-5H3,(H,22,27);4-10,24H,1-3H3,(H,22,27);4-9,24H,1-3H3,(H,22,27);4-9,21H,1-3H3,(H,19,24)/t12-;;;9-/m1..1/s1
InChIKeyBKWDOZFEXAYOIG-NNICFIAOSA-N
MW1857.22 g/mol
LogP11.64
Rot. Bonds25

About 1-(2-chloro-6-fluorophenyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-4-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chlorothiophen-3-yl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methoxy-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

1-(2-chloro-6-fluorophenyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-4-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chlorothiophen-3-yl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methoxy-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 157380867) has the molecular formula C70H75Cl3F2N26O17S5 and a molecular weight of 1857.22 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-4-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chlorothiophen-3-yl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methoxy-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-4-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chlorothiophen-3-yl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methoxy-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID157380867
Molecular FormulaC70H75Cl3F2N26O17S5
Molecular Weight1857.22 g/mol
Exact Mass1854.34
IUPAC Name1-(2-chloro-6-fluorophenyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-4-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chlorothiophen-3-yl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methoxy-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCC(OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1c(F)cccc1Cl.CC(OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1c(F)ccnc1Cl.COc1ncccc1[C@@H](C)OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C.C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1cscc1Cl
InChIInChI=1S/C19H23N7O5S.C18H18ClFN6O4S.C17H17ClFN7O4S.C16H17ClN6O4S2/c1-11-14(24-32(5,28)29)8-9-15(21-11)16-17(26(3)25-23-16)22-19(27)31-12(2)13-7-6-10-20-18(13)30-4;1-10(15-12(19)5-4-6-13(15)20)30-18(27)22-17-16(23-25-26(17)2)14-8-7-11(9-21-14)24-31(3,28)29;1-9(13-11(19)6-7-20-15(13)18)30-17(27)22-16-14(23-25-26(16)2)12-5-4-10(8-21-12)24-31(3,28)29;1-9(11-7-28-8-12(11)17)27-16(24)19-15-14(20-22-23(15)2)13-5-4-10(6-18-13)21-29(3,25)26/h6-10,12,24H,1-5H3,(H,22,27);4-10,24H,1-3H3,(H,22,27);4-9,24H,1-3H3,(H,22,27);4-9,21H,1-3H3,(H,19,24)/t12-;;;9-/m1..1/s1
InChIKeyBKWDOZFEXAYOIG-NNICFIAOSA-N
XLogP11.64
TPSA547.41 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds25
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001857.22
LogP ≤ 511.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(2-chloro-6-fluorophenyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-4-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chlorothiophen-3-yl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methoxy-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-4-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chlorothiophen-3-yl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methoxy-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-4-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chlorothiophen-3-yl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methoxy-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 157380867) is 1-(2-chloro-6-fluorophenyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-4-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chlorothiophen-3-yl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methoxy-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-4-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chlorothiophen-3-yl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methoxy-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-4-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chlorothiophen-3-yl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methoxy-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is CC(OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1c(F)cccc1Cl.CC(OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1c(F)ccnc1Cl.COc1ncccc1[C@@H](C)OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C.C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1cscc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-4-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chlorothiophen-3-yl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methoxy-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is BKWDOZFEXAYOIG-NNICFIAOSA-N. The full InChI is InChI=1S/C19H23N7O5S.C18H18ClFN6O4S.C17H17ClFN7O4S.C16H17ClN6O4S2/c1-11-14(24-32(5,28)29)8-9-15(21-11)16-17(26(3)25-23-16)22-19(27)31-12(2)13-7-6-10-20-18(13)30-4;1-10(15-12(19)5-4-6-13(15)20)30-18(27)22-17-16(23-25-26(17)2)14-8-7-11(9-21-14)24-31(3,28)29;1-9(13-11(19)6-7-20-15(13)18)30-17(27)22-16-14(23-25-26(16)2)12-5-4-10(8-21-12)24-31(3,28)29;1-9(11-7-28-8-12(11)17)27-16(24)19-15-14(20-22-23(15)2)13-5-4-10(6-18-13)21-29(3,25)26/h6-10,12,24H,1-5H3,(H,22,27);4-10,24H,1-3H3,(H,22,27);4-9,24H,1-3H3,(H,22,27);4-9,21H,1-3H3,(H,19,24)/t12-;;;9-/m1..1/s1.
What are the key properties of 1-(2-chloro-6-fluorophenyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-4-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chlorothiophen-3-yl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methoxy-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
1-(2-chloro-6-fluorophenyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-4-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chlorothiophen-3-yl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methoxy-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 1857.22 g/mol, XLogP of 11.64, 25 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(2-chloro-4-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chlorothiophen-3-yl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-methoxy-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 157380867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).