[(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] acetate

C30H31BrFN5O8 — CID 153298393

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] acetate
SMILESCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1ccc2c(c1)c(C(C)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1nc(Br)ccc1C
InChIInChI=1S/C30H31BrFN5O8/c1-14-4-7-24(31)33-29(14)34-30(41)21-8-17(32)10-36(21)25(40)11-37-20-6-5-18(9-19(20)26(35-37)15(2)38)45-23-13-43-27-22(44-16(3)39)12-42-28(23)27/h4-7,9,17,21-23,27-28H,8,10-13H2,1-3H3,(H,33,34,41)/t17-,21+,22-,23-,27-,28-/m1/s1
InChIKeyOJVUDKGOVYSUMW-RQOWUXFXSA-N
MW688.51 g/mol
LogP2.76
Rot. Bonds8

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] acetate

[(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] acetate (PubChem CID 153298393) has the molecular formula C30H31BrFN5O8 and a molecular weight of 688.51 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] acetate.

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] acetate
PubChem CID153298393
Molecular FormulaC30H31BrFN5O8
Molecular Weight688.51 g/mol
Exact Mass687.13
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] acetate
SMILESCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1ccc2c(c1)c(C(C)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1nc(Br)ccc1C
InChIInChI=1S/C30H31BrFN5O8/c1-14-4-7-24(31)33-29(14)34-30(41)21-8-17(32)10-36(21)25(40)11-37-20-6-5-18(9-19(20)26(35-37)15(2)38)45-23-13-43-27-22(44-16(3)39)12-42-28(23)27/h4-7,9,17,21-23,27-28H,8,10-13H2,1-3H3,(H,33,34,41)/t17-,21+,22-,23-,27-,28-/m1/s1
InChIKeyOJVUDKGOVYSUMW-RQOWUXFXSA-N
XLogP2.76
TPSA151.18 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.51
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-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] acetate 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-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] acetate?
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] acetate (CID 153298393) 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] acetate.
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] acetate?
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] acetate is CC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1ccc2c(c1)c(C(C)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1nc(Br)ccc1C.
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] acetate?
The InChIKey is OJVUDKGOVYSUMW-RQOWUXFXSA-N. The full InChI is InChI=1S/C30H31BrFN5O8/c1-14-4-7-24(31)33-29(14)34-30(41)21-8-17(32)10-36(21)25(40)11-37-20-6-5-18(9-19(20)26(35-37)15(2)38)45-23-13-43-27-22(44-16(3)39)12-42-28(23)27/h4-7,9,17,21-23,27-28H,8,10-13H2,1-3H3,(H,33,34,41)/t17-,21+,22-,23-,27-,28-/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] acetate?
[(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] acetate has a molecular weight of 688.51 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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] acetate is sourced from PubChem (CID 153298393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).