[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-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

C32H36BrFN6O8 — CID 153298900

IUPAC[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-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)Nc2cccc(Br)n2)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)[C@@H](N)C(C)C)cc12
InChIInChI=1S/C32H36BrFN6O8/c1-15(2)27(35)32(44)48-23-14-46-29-22(13-45-30(23)29)47-18-7-8-20-19(10-18)28(16(3)41)38-40(20)12-26(42)39-11-17(34)9-21(39)31(43)37-25-6-4-5-24(33)36-25/h4-8,10,15,17,21-23,27,29-30H,9,11-14,35H2,1-3H3,(H,36,37,43)/t17-,21+,22-,23-,27+,29-,30-/m1/s1
InChIKeyVAFPAJQQHRKFTP-IUJDYYTQSA-N
MW731.58 g/mol
LogP2.41
Rot. Bonds10

About [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-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-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 153298900) has the molecular formula C32H36BrFN6O8 and a molecular weight of 731.58 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-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-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 CID153298900
Molecular FormulaC32H36BrFN6O8
Molecular Weight731.58 g/mol
Exact Mass730.18
IUPAC Name[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-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)Nc2cccc(Br)n2)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)[C@@H](N)C(C)C)cc12
InChIInChI=1S/C32H36BrFN6O8/c1-15(2)27(35)32(44)48-23-14-46-29-22(13-45-30(23)29)47-18-7-8-20-19(10-18)28(16(3)41)38-40(20)12-26(42)39-11-17(34)9-21(39)31(43)37-25-6-4-5-24(33)36-25/h4-8,10,15,17,21-23,27,29-30H,9,11-14,35H2,1-3H3,(H,36,37,43)/t17-,21+,22-,23-,27+,29-,30-/m1/s1
InChIKeyVAFPAJQQHRKFTP-IUJDYYTQSA-N
XLogP2.41
TPSA177.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.58
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-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 with MolForge

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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-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-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 153298900) is [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-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-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-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)Nc2cccc(Br)n2)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-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 VAFPAJQQHRKFTP-IUJDYYTQSA-N. The full InChI is InChI=1S/C32H36BrFN6O8/c1-15(2)27(35)32(44)48-23-14-46-29-22(13-45-30(23)29)47-18-7-8-20-19(10-18)28(16(3)41)38-40(20)12-26(42)39-11-17(34)9-21(39)31(43)37-25-6-4-5-24(33)36-25/h4-8,10,15,17,21-23,27,29-30H,9,11-14,35H2,1-3H3,(H,36,37,43)/t17-,21+,22-,23-,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-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-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 731.58 g/mol, XLogP of 2.41, 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-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 153298900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).