[(1R)-1-[6-[2-[5-[1-(5-bromo-2-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]-2-chloro-3-pyridinyl]ethyl] N-[5-(5-acetamido-3-fluoro-2-pyridinyl)-3-methyltriazol-4-yl]carbamate

C36H29BrClF5N14O6 — CID 162377681

IUPAC[(1R)-1-[6-[2-[5-[1-(5-bromo-2-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]-2-chloro-3-pyridinyl]ethyl] N-[5-(5-acetamido-3-fluoro-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
SMILESCC(=O)Nc1cnc(-c2nnn(C)c2NC(=O)O[C@H](C)c2ccc(-c3cc(NC(=O)C(F)(F)F)cnc3-c3nnn(C)c3NC(=O)OC(C)c3cc(Br)cnc3F)nc2Cl)c(F)c1
InChIInChI=1S/C36H29BrClF5N14O6/c1-14(62-34(60)51-32-28(53-55-57(32)5)26-23(39)10-19(13-45-26)47-16(3)58)20-6-7-24(49-29(20)38)22-9-18(48-33(59)36(41,42)43)12-44-25(22)27-31(56(4)54-52-27)50-35(61)63-15(2)21-8-17(37)11-46-30(21)40/h6-15H,1-5H3,(H,47,58)(H,48,59)(H,50,61)(H,51,60)/t14-,15?/m1/s1
InChIKeyPIGQTNWARSDLCY-GICMACPYSA-N
MW964.07 g/mol
LogP7.30
Rot. Bonds11

About [(1R)-1-[6-[2-[5-[1-(5-bromo-2-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]-2-chloro-3-pyridinyl]ethyl] N-[5-(5-acetamido-3-fluoro-2-pyridinyl)-3-methyltriazol-4-yl]carbamate

[(1R)-1-[6-[2-[5-[1-(5-bromo-2-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]-2-chloro-3-pyridinyl]ethyl] N-[5-(5-acetamido-3-fluoro-2-pyridinyl)-3-methyltriazol-4-yl]carbamate (PubChem CID 162377681) has the molecular formula C36H29BrClF5N14O6 and a molecular weight of 964.07 g/mol. Its IUPAC name is [(1R)-1-[6-[2-[5-[1-(5-bromo-2-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]-2-chloro-3-pyridinyl]ethyl] N-[5-(5-acetamido-3-fluoro-2-pyridinyl)-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-[6-[2-[5-[1-(5-bromo-2-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]-2-chloro-3-pyridinyl]ethyl] N-[5-(5-acetamido-3-fluoro-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
PubChem CID162377681
Molecular FormulaC36H29BrClF5N14O6
Molecular Weight964.07 g/mol
Exact Mass962.12
IUPAC Name[(1R)-1-[6-[2-[5-[1-(5-bromo-2-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]-2-chloro-3-pyridinyl]ethyl] N-[5-(5-acetamido-3-fluoro-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
SMILESCC(=O)Nc1cnc(-c2nnn(C)c2NC(=O)O[C@H](C)c2ccc(-c3cc(NC(=O)C(F)(F)F)cnc3-c3nnn(C)c3NC(=O)OC(C)c3cc(Br)cnc3F)nc2Cl)c(F)c1
InChIInChI=1S/C36H29BrClF5N14O6/c1-14(62-34(60)51-32-28(53-55-57(32)5)26-23(39)10-19(13-45-26)47-16(3)58)20-6-7-24(49-29(20)38)22-9-18(48-33(59)36(41,42)43)12-44-25(22)27-31(56(4)54-52-27)50-35(61)63-15(2)21-8-17(37)11-46-30(21)40/h6-15H,1-5H3,(H,47,58)(H,48,59)(H,50,61)(H,51,60)/t14-,15?/m1/s1
InChIKeyPIGQTNWARSDLCY-GICMACPYSA-N
XLogP7.30
TPSA247.84 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.07
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(1R)-1-[6-[2-[5-[1-(5-bromo-2-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]-2-chloro-3-pyridinyl]ethyl] N-[5-(5-acetamido-3-fluoro-2-pyridinyl)-3-methyltriazol-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[6-[2-[5-[1-(5-bromo-2-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]-2-chloro-3-pyridinyl]ethyl] N-[5-(5-acetamido-3-fluoro-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-[6-[2-[5-[1-(5-bromo-2-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]-2-chloro-3-pyridinyl]ethyl] N-[5-(5-acetamido-3-fluoro-2-pyridinyl)-3-methyltriazol-4-yl]carbamate (CID 162377681) is [(1R)-1-[6-[2-[5-[1-(5-bromo-2-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]-2-chloro-3-pyridinyl]ethyl] N-[5-(5-acetamido-3-fluoro-2-pyridinyl)-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-[6-[2-[5-[1-(5-bromo-2-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]-2-chloro-3-pyridinyl]ethyl] N-[5-(5-acetamido-3-fluoro-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-[6-[2-[5-[1-(5-bromo-2-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]-2-chloro-3-pyridinyl]ethyl] N-[5-(5-acetamido-3-fluoro-2-pyridinyl)-3-methyltriazol-4-yl]carbamate is CC(=O)Nc1cnc(-c2nnn(C)c2NC(=O)O[C@H](C)c2ccc(-c3cc(NC(=O)C(F)(F)F)cnc3-c3nnn(C)c3NC(=O)OC(C)c3cc(Br)cnc3F)nc2Cl)c(F)c1.
What is the InChIKey of [(1R)-1-[6-[2-[5-[1-(5-bromo-2-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]-2-chloro-3-pyridinyl]ethyl] N-[5-(5-acetamido-3-fluoro-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
The InChIKey is PIGQTNWARSDLCY-GICMACPYSA-N. The full InChI is InChI=1S/C36H29BrClF5N14O6/c1-14(62-34(60)51-32-28(53-55-57(32)5)26-23(39)10-19(13-45-26)47-16(3)58)20-6-7-24(49-29(20)38)22-9-18(48-33(59)36(41,42)43)12-44-25(22)27-31(56(4)54-52-27)50-35(61)63-15(2)21-8-17(37)11-46-30(21)40/h6-15H,1-5H3,(H,47,58)(H,48,59)(H,50,61)(H,51,60)/t14-,15?/m1/s1.
What are the key properties of [(1R)-1-[6-[2-[5-[1-(5-bromo-2-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]-2-chloro-3-pyridinyl]ethyl] N-[5-(5-acetamido-3-fluoro-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
[(1R)-1-[6-[2-[5-[1-(5-bromo-2-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]-2-chloro-3-pyridinyl]ethyl] N-[5-(5-acetamido-3-fluoro-2-pyridinyl)-3-methyltriazol-4-yl]carbamate has a molecular weight of 964.07 g/mol, XLogP of 7.30, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[6-[2-[5-[1-(5-bromo-2-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]-2-chloro-3-pyridinyl]ethyl] N-[5-(5-acetamido-3-fluoro-2-pyridinyl)-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).