[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate

C33H38BrFN6O8 — CID 153298395

IUPAC[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)[C@@H](N)C(C)C)cc12
InChIInChI=1S/C33H38BrFN6O8/c1-15(2)27(36)33(45)49-24-14-47-29-23(13-46-30(24)29)48-19-6-7-21-20(10-19)28(17(4)42)39-41(21)12-26(43)40-11-18(35)9-22(40)32(44)38-31-16(3)5-8-25(34)37-31/h5-8,10,15,18,22-24,27,29-30H,9,11-14,36H2,1-4H3,(H,37,38,44)/t18-,22+,23-,24-,27+,29-,30-/m1/s1
InChIKeyZKOVEIMIULXILN-NWJYNHOPSA-N
MW745.60 g/mol
LogP2.72
Rot. Bonds10

About [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate

[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 153298395) has the molecular formula C33H38BrFN6O8 and a molecular weight of 745.60 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID153298395
Molecular FormulaC33H38BrFN6O8
Molecular Weight745.60 g/mol
Exact Mass744.19
IUPAC Name[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)[C@@H](N)C(C)C)cc12
InChIInChI=1S/C33H38BrFN6O8/c1-15(2)27(36)33(45)49-24-14-47-29-23(13-46-30(24)29)48-19-6-7-21-20(10-19)28(17(4)42)39-41(21)12-26(43)40-11-18(35)9-22(40)32(44)38-31-16(3)5-8-25(34)37-31/h5-8,10,15,18,22-24,27,29-30H,9,11-14,36H2,1-4H3,(H,37,38,44)/t18-,22+,23-,24-,27+,29-,30-/m1/s1
InChIKeyZKOVEIMIULXILN-NWJYNHOPSA-N
XLogP2.72
TPSA177.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.60
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate (CID 153298395) is [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)[C@@H](N)C(C)C)cc12.
What is the InChIKey of [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is ZKOVEIMIULXILN-NWJYNHOPSA-N. The full InChI is InChI=1S/C33H38BrFN6O8/c1-15(2)27(36)33(45)49-24-14-47-29-23(13-46-30(24)29)48-19-6-7-21-20(10-19)28(17(4)42)39-41(21)12-26(43)40-11-18(35)9-22(40)32(44)38-31-16(3)5-8-25(34)37-31/h5-8,10,15,18,22-24,27,29-30H,9,11-14,36H2,1-4H3,(H,37,38,44)/t18-,22+,23-,24-,27+,29-,30-/m1/s1.
What are the key properties of [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate?
[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 745.60 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 153298395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).