tert-butyl N-(6-chloro-4-fluoro-3-pyridinyl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-(5-bromo-3-methyltriazol-4-yl)acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C62H66BrCl4F3N18O12S — CID 161420877

About tert-butyl N-(6-chloro-4-fluoro-3-pyridinyl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-(5-bromo-3-methyltriazol-4-yl)acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

tert-butyl N-(6-chloro-4-fluoro-3-pyridinyl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-(5-bromo-3-methyltriazol-4-yl)acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 161420877) has the molecular formula C62H66BrCl4F3N18O12S and a molecular weight of 1566.10 g/mol. Its IUPAC name is tert-butyl N-(6-chloro-4-fluoro-3-pyridinyl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-(5-bromo-3-methyltriazol-4-yl)acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl N-(6-chloro-4-fluoro-3-pyridinyl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-(5-bromo-3-methyltriazol-4-yl)acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• PubChem CID: 161420877
• Molecular Formula: C62H66BrCl4F3N18O12S
• Molecular Weight: 1566.10 g/mol
• Exact Mass: 1562.27
• IUPAC Name: tert-butyl N-(6-chloro-4-fluoro-3-pyridinyl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-(5-bromo-3-methyltriazol-4-yl)acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• SMILES: CC(C)(C)OC(=O)Nc1cnc(Cl)cc1F.C[C@@H](OC(=O)Cc1c(-c2cc(F)c(NC(=O)OC(C)(C)C)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2cc(F)c(NS(C)(=O)=O)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(Br)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C22H24ClFN6O4.C18H18ClFN6O4S.C12H12BrClN4O2.C10H12ClFN2O2/c1-12(13-7-6-8-25-20(13)23)33-18(31)10-17-19(28-29-30(17)5)15-9-14(24)16(11-26-15)27-21(32)34-22(2,3)4;1-10(11-5-4-6-21-18(11)19)30-16(27)8-15-17(23-25-26(15)2)13-7-12(20)14(9-22-13)24-31(3,28)29;1-7(8-4-3-5-15-12(8)14)20-10(19)6-9-11(13)16-17-18(9)2;1-10(2,3)16-9(15)14-7-5-13-8(11)4-6(7)12/h6-9,11-12H,10H2,1-5H3,(H,27,32);4-7,9-10,24H,8H2,1-3H3;3-5,7H,6H2,1-2H3;4-5H,1-3H3,(H,14,15)/t12-;10-;7-;/m111./s1
• InChIKey: VWSIURFVUAMYRF-QEYLJLELSA-N
• XLogP: 12.24
• TPSA: 371.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.10
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-chloro-4-fluoro-3-pyridinyl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-(5-bromo-3-methyltriazol-4-yl)acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The IUPAC name of tert-butyl N-(6-chloro-4-fluoro-3-pyridinyl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-(5-bromo-3-methyltriazol-4-yl)acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 161420877) is tert-butyl N-(6-chloro-4-fluoro-3-pyridinyl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-(5-bromo-3-methyltriazol-4-yl)acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

What is the SMILES notation for tert-butyl N-(6-chloro-4-fluoro-3-pyridinyl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-(5-bromo-3-methyltriazol-4-yl)acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The canonical SMILES for tert-butyl N-(6-chloro-4-fluoro-3-pyridinyl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-(5-bromo-3-methyltriazol-4-yl)acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is CC(C)(C)OC(=O)Nc1cnc(Cl)cc1F.C[C@@H](OC(=O)Cc1c(-c2cc(F)c(NC(=O)OC(C)(C)C)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2cc(F)c(NS(C)(=O)=O)cn2)nnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(Br)nnn1C)c1cccnc1Cl.

What is the InChIKey of tert-butyl N-(6-chloro-4-fluoro-3-pyridinyl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-(5-bromo-3-methyltriazol-4-yl)acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The InChIKey is VWSIURFVUAMYRF-QEYLJLELSA-N. The full InChI is InChI=1S/C22H24ClFN6O4.C18H18ClFN6O4S.C12H12BrClN4O2.C10H12ClFN2O2/c1-12(13-7-6-8-25-20(13)23)33-18(31)10-17-19(28-29-30(17)5)15-9-14(24)16(11-26-15)27-21(32)34-22(2,3)4;1-10(11-5-4-6-21-18(11)19)30-16(27)8-15-17(23-25-26(15)2)13-7-12(20)14(9-22-13)24-31(3,28)29;1-7(8-4-3-5-15-12(8)14)20-10(19)6-9-11(13)16-17-18(9)2;1-10(2,3)16-9(15)14-7-5-13-8(11)4-6(7)12/h6-9,11-12H,10H2,1-5H3,(H,27,32);4-7,9-10,24H,8H2,1-3H3;3-5,7H,6H2,1-2H3;4-5H,1-3H3,(H,14,15)/t12-;10-;7-;/m111./s1.

What are the key properties of tert-butyl N-(6-chloro-4-fluoro-3-pyridinyl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-(5-bromo-3-methyltriazol-4-yl)acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

tert-butyl N-(6-chloro-4-fluoro-3-pyridinyl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-(5-bromo-3-methyltriazol-4-yl)acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 1566.10 g/mol, XLogP of 12.24, 18 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(6-chloro-4-fluoro-3-pyridinyl)carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-(5-bromo-3-methyltriazol-4-yl)acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 161420877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).