[(1R)-1-(5-chlorocyclopenta-1,4-dien-1-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[1-(2-chloro-3-pyridinyl)-2,2-difluoroethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(4-methylfuran-3-yl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(1-methylpyrrol-2-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C72H84Cl2F2N26O17S4 — CID 158917209

IUPAC[(1R)-1-(5-chlorocyclopenta-1,4-dien-1-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[1-(2-chloro-3-pyridinyl)-2,2-difluoroethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(4-methylfuran-3-yl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(1-methylpyrrol-2-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCc1cocc1C(C)OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C.Cc1nc(-c2nnn(C)c2NC(=O)OC(c2cccnc2Cl)C(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)C2=CCC=C2Cl)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccn2C)ccc1NS(C)(=O)=O
InChIInChI=1S/C18H18ClF2N7O4S.C18H21ClN6O4S.C18H23N7O4S.C18H22N6O5S/c1-9-11(26-33(3,30)31)6-7-12(23-9)13-17(28(2)27-25-13)24-18(29)32-14(16(20)21)10-5-4-8-22-15(10)19;1-10-14(23-30(4,27)28)8-9-15(20-10)16-17(25(3)24-22-16)21-18(26)29-11(2)12-6-5-7-13(12)19;1-11-13(22-30(5,27)28)8-9-14(19-11)16-17(25(4)23-21-16)20-18(26)29-12(2)15-7-6-10-24(15)3;1-10-8-28-9-13(10)12(3)29-18(25)20-17-16(21-23-24(17)4)15-7-6-14(11(2)19-15)22-30(5,26)27/h4-8,14,16,26H,1-3H3,(H,24,29);6-9,11,23H,5H2,1-4H3,(H,21,26);6-10,12,22H,1-5H3,(H,20,26);6-9,12,22H,1-5H3,(H,20,25)/t;11-;12-;/m.11./s1
InChIKeyJHJKIXGBURILOC-GMCRJUNXSA-N
MW1822.80 g/mol
LogP11.08
Rot. Bonds25

About [(1R)-1-(5-chlorocyclopenta-1,4-dien-1-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[1-(2-chloro-3-pyridinyl)-2,2-difluoroethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(4-methylfuran-3-yl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(1-methylpyrrol-2-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(5-chlorocyclopenta-1,4-dien-1-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[1-(2-chloro-3-pyridinyl)-2,2-difluoroethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(4-methylfuran-3-yl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(1-methylpyrrol-2-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 158917209) has the molecular formula C72H84Cl2F2N26O17S4 and a molecular weight of 1822.80 g/mol. Its IUPAC name is [(1R)-1-(5-chlorocyclopenta-1,4-dien-1-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[1-(2-chloro-3-pyridinyl)-2,2-difluoroethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(4-methylfuran-3-yl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(1-methylpyrrol-2-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(5-chlorocyclopenta-1,4-dien-1-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[1-(2-chloro-3-pyridinyl)-2,2-difluoroethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(4-methylfuran-3-yl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(1-methylpyrrol-2-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID158917209
Molecular FormulaC72H84Cl2F2N26O17S4
Molecular Weight1822.80 g/mol
Exact Mass1820.47
IUPAC Name[(1R)-1-(5-chlorocyclopenta-1,4-dien-1-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[1-(2-chloro-3-pyridinyl)-2,2-difluoroethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(4-methylfuran-3-yl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(1-methylpyrrol-2-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCc1cocc1C(C)OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C.Cc1nc(-c2nnn(C)c2NC(=O)OC(c2cccnc2Cl)C(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)C2=CCC=C2Cl)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccn2C)ccc1NS(C)(=O)=O
InChIInChI=1S/C18H18ClF2N7O4S.C18H21ClN6O4S.C18H23N7O4S.C18H22N6O5S/c1-9-11(26-33(3,30)31)6-7-12(23-9)13-17(28(2)27-25-13)24-18(29)32-14(16(20)21)10-5-4-8-22-15(10)19;1-10-14(23-30(4,27)28)8-9-15(20-10)16-17(25(3)24-22-16)21-18(26)29-11(2)12-6-5-7-13(12)19;1-11-13(22-30(5,27)28)8-9-14(19-11)16-17(25(4)23-21-16)20-18(26)29-12(2)15-7-6-10-24(15)3;1-10-8-28-9-13(10)12(3)29-18(25)20-17-16(21-23-24(17)4)15-7-6-14(11(2)19-15)22-30(5,26)27/h4-8,14,16,26H,1-3H3,(H,24,29);6-9,11,23H,5H2,1-4H3,(H,21,26);6-10,12,22H,1-5H3,(H,20,26);6-9,12,22H,1-5H3,(H,20,25)/t;11-;12-;/m.11./s1
InChIKeyJHJKIXGBURILOC-GMCRJUNXSA-N
XLogP11.08
TPSA543.36 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds25
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001822.80
LogP ≤ 511.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze [(1R)-1-(5-chlorocyclopenta-1,4-dien-1-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[1-(2-chloro-3-pyridinyl)-2,2-difluoroethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(4-methylfuran-3-yl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(1-methylpyrrol-2-yl)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 [(1R)-1-(5-chlorocyclopenta-1,4-dien-1-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[1-(2-chloro-3-pyridinyl)-2,2-difluoroethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(4-methylfuran-3-yl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(1-methylpyrrol-2-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(5-chlorocyclopenta-1,4-dien-1-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[1-(2-chloro-3-pyridinyl)-2,2-difluoroethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(4-methylfuran-3-yl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(1-methylpyrrol-2-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 158917209) is [(1R)-1-(5-chlorocyclopenta-1,4-dien-1-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[1-(2-chloro-3-pyridinyl)-2,2-difluoroethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(4-methylfuran-3-yl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(1-methylpyrrol-2-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(5-chlorocyclopenta-1,4-dien-1-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[1-(2-chloro-3-pyridinyl)-2,2-difluoroethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(4-methylfuran-3-yl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(1-methylpyrrol-2-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(5-chlorocyclopenta-1,4-dien-1-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[1-(2-chloro-3-pyridinyl)-2,2-difluoroethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(4-methylfuran-3-yl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(1-methylpyrrol-2-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is Cc1cocc1C(C)OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C.Cc1nc(-c2nnn(C)c2NC(=O)OC(c2cccnc2Cl)C(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)C2=CCC=C2Cl)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccn2C)ccc1NS(C)(=O)=O.
What is the InChIKey of [(1R)-1-(5-chlorocyclopenta-1,4-dien-1-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[1-(2-chloro-3-pyridinyl)-2,2-difluoroethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(4-methylfuran-3-yl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(1-methylpyrrol-2-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is JHJKIXGBURILOC-GMCRJUNXSA-N. The full InChI is InChI=1S/C18H18ClF2N7O4S.C18H21ClN6O4S.C18H23N7O4S.C18H22N6O5S/c1-9-11(26-33(3,30)31)6-7-12(23-9)13-17(28(2)27-25-13)24-18(29)32-14(16(20)21)10-5-4-8-22-15(10)19;1-10-14(23-30(4,27)28)8-9-15(20-10)16-17(25(3)24-22-16)21-18(26)29-11(2)12-6-5-7-13(12)19;1-11-13(22-30(5,27)28)8-9-14(19-11)16-17(25(4)23-21-16)20-18(26)29-12(2)15-7-6-10-24(15)3;1-10-8-28-9-13(10)12(3)29-18(25)20-17-16(21-23-24(17)4)15-7-6-14(11(2)19-15)22-30(5,26)27/h4-8,14,16,26H,1-3H3,(H,24,29);6-9,11,23H,5H2,1-4H3,(H,21,26);6-10,12,22H,1-5H3,(H,20,26);6-9,12,22H,1-5H3,(H,20,25)/t;11-;12-;/m.11./s1.
What are the key properties of [(1R)-1-(5-chlorocyclopenta-1,4-dien-1-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[1-(2-chloro-3-pyridinyl)-2,2-difluoroethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(4-methylfuran-3-yl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(1-methylpyrrol-2-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(5-chlorocyclopenta-1,4-dien-1-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[1-(2-chloro-3-pyridinyl)-2,2-difluoroethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(4-methylfuran-3-yl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(1-methylpyrrol-2-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 1822.80 g/mol, XLogP of 11.08, 25 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5-chlorocyclopenta-1,4-dien-1-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[1-(2-chloro-3-pyridinyl)-2,2-difluoroethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-(4-methylfuran-3-yl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(1-methylpyrrol-2-yl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 158917209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).