3-[(3R)-6,7-difluoro-3-hydroxy-4-[[6-(2-methoxycarbonyl-4-pyridinyl)-5-methyl-2-phenyl-3-pyridinyl]carbamoylamino]-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]propyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate

C41H39BrF2N6O6 — CID 146429740

IUPAC3-[(3R)-6,7-difluoro-3-hydroxy-4-[[6-(2-methoxycarbonyl-4-pyridinyl)-5-methyl-2-phenyl-3-pyridinyl]carbamoylamino]-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]propyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3ccccc3)c(NC(=O)NC3c4cc(F)c(F)cc4C(C)(CCCOC(=O)c4nc(Br)c(N)cc4C)C[C@H]3O)cc2C)ccn1
InChIInChI=1S/C41H39BrF2N6O6/c1-21-15-29(45)37(42)49-34(21)39(53)56-14-8-12-41(3)20-32(51)36(25-18-27(43)28(44)19-26(25)41)50-40(54)47-30-16-22(2)33(48-35(30)23-9-6-5-7-10-23)24-11-13-46-31(17-24)38(52)55-4/h5-7,9-11,13,15-19,32,36,51H,8,12,14,20,45H2,1-4H3,(H2,47,50,54)/t32-,36?,41?/m1/s1
InChIKeyCTHFUHOOCDIBOF-UCDFVULMSA-N
MW829.70 g/mol
LogP7.75
Rot. Bonds10

About 3-[(3R)-6,7-difluoro-3-hydroxy-4-[[6-(2-methoxycarbonyl-4-pyridinyl)-5-methyl-2-phenyl-3-pyridinyl]carbamoylamino]-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]propyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate

3-[(3R)-6,7-difluoro-3-hydroxy-4-[[6-(2-methoxycarbonyl-4-pyridinyl)-5-methyl-2-phenyl-3-pyridinyl]carbamoylamino]-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]propyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate (PubChem CID 146429740) has the molecular formula C41H39BrF2N6O6 and a molecular weight of 829.70 g/mol. Its IUPAC name is 3-[(3R)-6,7-difluoro-3-hydroxy-4-[[6-(2-methoxycarbonyl-4-pyridinyl)-5-methyl-2-phenyl-3-pyridinyl]carbamoylamino]-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]propyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name3-[(3R)-6,7-difluoro-3-hydroxy-4-[[6-(2-methoxycarbonyl-4-pyridinyl)-5-methyl-2-phenyl-3-pyridinyl]carbamoylamino]-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]propyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate
PubChem CID146429740
Molecular FormulaC41H39BrF2N6O6
Molecular Weight829.70 g/mol
Exact Mass828.21
IUPAC Name3-[(3R)-6,7-difluoro-3-hydroxy-4-[[6-(2-methoxycarbonyl-4-pyridinyl)-5-methyl-2-phenyl-3-pyridinyl]carbamoylamino]-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]propyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3ccccc3)c(NC(=O)NC3c4cc(F)c(F)cc4C(C)(CCCOC(=O)c4nc(Br)c(N)cc4C)C[C@H]3O)cc2C)ccn1
InChIInChI=1S/C41H39BrF2N6O6/c1-21-15-29(45)37(42)49-34(21)39(53)56-14-8-12-41(3)20-32(51)36(25-18-27(43)28(44)19-26(25)41)50-40(54)47-30-16-22(2)33(48-35(30)23-9-6-5-7-10-23)24-11-13-46-31(17-24)38(52)55-4/h5-7,9-11,13,15-19,32,36,51H,8,12,14,20,45H2,1-4H3,(H2,47,50,54)/t32-,36?,41?/m1/s1
InChIKeyCTHFUHOOCDIBOF-UCDFVULMSA-N
XLogP7.75
TPSA178.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.70
LogP ≤ 57.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-6,7-difluoro-3-hydroxy-4-[[6-(2-methoxycarbonyl-4-pyridinyl)-5-methyl-2-phenyl-3-pyridinyl]carbamoylamino]-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]propyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate?
The IUPAC name of 3-[(3R)-6,7-difluoro-3-hydroxy-4-[[6-(2-methoxycarbonyl-4-pyridinyl)-5-methyl-2-phenyl-3-pyridinyl]carbamoylamino]-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]propyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate (CID 146429740) is 3-[(3R)-6,7-difluoro-3-hydroxy-4-[[6-(2-methoxycarbonyl-4-pyridinyl)-5-methyl-2-phenyl-3-pyridinyl]carbamoylamino]-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]propyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate.
What is the SMILES notation for 3-[(3R)-6,7-difluoro-3-hydroxy-4-[[6-(2-methoxycarbonyl-4-pyridinyl)-5-methyl-2-phenyl-3-pyridinyl]carbamoylamino]-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]propyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate?
The canonical SMILES for 3-[(3R)-6,7-difluoro-3-hydroxy-4-[[6-(2-methoxycarbonyl-4-pyridinyl)-5-methyl-2-phenyl-3-pyridinyl]carbamoylamino]-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]propyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate is COC(=O)c1cc(-c2nc(-c3ccccc3)c(NC(=O)NC3c4cc(F)c(F)cc4C(C)(CCCOC(=O)c4nc(Br)c(N)cc4C)C[C@H]3O)cc2C)ccn1.
What is the InChIKey of 3-[(3R)-6,7-difluoro-3-hydroxy-4-[[6-(2-methoxycarbonyl-4-pyridinyl)-5-methyl-2-phenyl-3-pyridinyl]carbamoylamino]-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]propyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate?
The InChIKey is CTHFUHOOCDIBOF-UCDFVULMSA-N. The full InChI is InChI=1S/C41H39BrF2N6O6/c1-21-15-29(45)37(42)49-34(21)39(53)56-14-8-12-41(3)20-32(51)36(25-18-27(43)28(44)19-26(25)41)50-40(54)47-30-16-22(2)33(48-35(30)23-9-6-5-7-10-23)24-11-13-46-31(17-24)38(52)55-4/h5-7,9-11,13,15-19,32,36,51H,8,12,14,20,45H2,1-4H3,(H2,47,50,54)/t32-,36?,41?/m1/s1.
What are the key properties of 3-[(3R)-6,7-difluoro-3-hydroxy-4-[[6-(2-methoxycarbonyl-4-pyridinyl)-5-methyl-2-phenyl-3-pyridinyl]carbamoylamino]-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]propyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate?
3-[(3R)-6,7-difluoro-3-hydroxy-4-[[6-(2-methoxycarbonyl-4-pyridinyl)-5-methyl-2-phenyl-3-pyridinyl]carbamoylamino]-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]propyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate has a molecular weight of 829.70 g/mol, XLogP of 7.75, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-6,7-difluoro-3-hydroxy-4-[[6-(2-methoxycarbonyl-4-pyridinyl)-5-methyl-2-phenyl-3-pyridinyl]carbamoylamino]-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]propyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 146429740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).