[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]-3-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea;[(1R)-1-pyridin-3-ylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C73H81Cl2F3N28O15S4 — CID 158726240

IUPAC[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]-3-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea;[(1R)-1-pyridin-3-ylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCc1nc(-c2nnn(C)c2NC(=O)N[C@@H](c2ccccc2)C(F)(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cnccc2Cl)ccc1NS(C)(=O)=O
InChIInChI=1S/C19H20F3N7O3S.2C18H20ClN7O4S.C18H21N7O4S/c1-11-13(27-33(3,31)32)9-10-14(23-11)15-17(29(2)28-26-15)25-18(30)24-16(19(20,21)22)12-7-5-4-6-8-12;1-10-14(24-31(4,28)29)5-6-15(21-10)16-17(26(3)25-23-16)22-18(27)30-11(2)12-9-20-8-7-13(12)19;1-10-13(24-31(4,28)29)7-8-14(21-10)15-17(26(3)25-23-15)22-18(27)30-11(2)12-6-5-9-20-16(12)19;1-11-14(23-30(4,27)28)7-8-15(20-11)16-17(25(3)24-22-16)21-18(26)29-12(2)13-6-5-9-19-10-13/h4-10,16,27H,1-3H3,(H2,24,25,30);2*5-9,11,24H,1-4H3,(H,22,27);5-10,12,23H,1-4H3,(H,21,26)/t16-;2*11-;12-/m0111/s1
InChIKeyIKNNMQDQVMQCDN-SIBXIFQRSA-N
MW1846.80 g/mol
LogP11.07
Rot. Bonds24

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]-3-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea;[(1R)-1-pyridin-3-ylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]-3-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea;[(1R)-1-pyridin-3-ylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 158726240) has the molecular formula C73H81Cl2F3N28O15S4 and a molecular weight of 1846.80 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]-3-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea;[(1R)-1-pyridin-3-ylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]-3-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea;[(1R)-1-pyridin-3-ylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID158726240
Molecular FormulaC73H81Cl2F3N28O15S4
Molecular Weight1846.80 g/mol
Exact Mass1844.46
IUPAC Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]-3-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea;[(1R)-1-pyridin-3-ylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCc1nc(-c2nnn(C)c2NC(=O)N[C@@H](c2ccccc2)C(F)(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cnccc2Cl)ccc1NS(C)(=O)=O
InChIInChI=1S/C19H20F3N7O3S.2C18H20ClN7O4S.C18H21N7O4S/c1-11-13(27-33(3,31)32)9-10-14(23-11)15-17(29(2)28-26-15)25-18(30)24-16(19(20,21)22)12-7-5-4-6-8-12;1-10-14(24-31(4,28)29)5-6-15(21-10)16-17(26(3)25-23-16)22-18(27)30-11(2)12-9-20-8-7-13(12)19;1-10-13(24-31(4,28)29)7-8-14(21-10)15-17(26(3)25-23-15)22-18(27)30-11(2)12-6-5-9-20-16(12)19;1-11-14(23-30(4,27)28)7-8-15(20-11)16-17(25(3)24-22-16)21-18(26)29-12(2)13-6-5-9-19-10-13/h4-10,16,27H,1-3H3,(H2,24,25,30);2*5-9,11,24H,1-4H3,(H,22,27);5-10,12,23H,1-4H3,(H,21,26)/t16-;2*11-;12-/m0111/s1
InChIKeyIKNNMQDQVMQCDN-SIBXIFQRSA-N
XLogP11.07
TPSA553.87 Ų
H-Bond Donors9
H-Bond Acceptors34
Rotatable Bonds24
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001846.80
LogP ≤ 511.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]-3-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea;[(1R)-1-pyridin-3-ylethyl] 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-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]-3-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea;[(1R)-1-pyridin-3-ylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]-3-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea;[(1R)-1-pyridin-3-ylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 158726240) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]-3-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea;[(1R)-1-pyridin-3-ylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]-3-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea;[(1R)-1-pyridin-3-ylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]-3-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea;[(1R)-1-pyridin-3-ylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is Cc1nc(-c2nnn(C)c2NC(=O)N[C@@H](c2ccccc2)C(F)(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cnccc2Cl)ccc1NS(C)(=O)=O.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]-3-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea;[(1R)-1-pyridin-3-ylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is IKNNMQDQVMQCDN-SIBXIFQRSA-N. The full InChI is InChI=1S/C19H20F3N7O3S.2C18H20ClN7O4S.C18H21N7O4S/c1-11-13(27-33(3,31)32)9-10-14(23-11)15-17(29(2)28-26-15)25-18(30)24-16(19(20,21)22)12-7-5-4-6-8-12;1-10-14(24-31(4,28)29)5-6-15(21-10)16-17(26(3)25-23-16)22-18(27)30-11(2)12-9-20-8-7-13(12)19;1-10-13(24-31(4,28)29)7-8-14(21-10)15-17(26(3)25-23-15)22-18(27)30-11(2)12-6-5-9-20-16(12)19;1-11-14(23-30(4,27)28)7-8-15(20-11)16-17(25(3)24-22-16)21-18(26)29-12(2)13-6-5-9-19-10-13/h4-10,16,27H,1-3H3,(H2,24,25,30);2*5-9,11,24H,1-4H3,(H,22,27);5-10,12,23H,1-4H3,(H,21,26)/t16-;2*11-;12-/m0111/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]-3-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea;[(1R)-1-pyridin-3-ylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]-3-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea;[(1R)-1-pyridin-3-ylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 1846.80 g/mol, XLogP of 11.07, 24 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(4-chloro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;1-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]-3-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea;[(1R)-1-pyridin-3-ylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 158726240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).