(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

C31H32BrN5O7 — CID 126618424

IUPAC(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C2CC2)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc12
InChIInChI=1S/C31H32BrN5O7/c1-14(38)26-20-9-17(44-23-13-43-28-22(39)12-42-29(23)28)4-6-21(20)37(35-26)11-25(40)36-10-16-8-19(16)27(36)31(41)34-30-18(15-2-3-15)5-7-24(32)33-30/h4-7,9,15-16,19,22-23,27-29,39H,2-3,8,10-13H2,1H3,(H,33,34,41)/t16-,19-,22-,23-,27+,28-,29-/m1/s1
InChIKeyHXKNBIIBSCJQJR-XRVUXLHFSA-N
MW666.53 g/mol
LogP2.67
Rot. Bonds8

About (1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 126618424) has the molecular formula C31H32BrN5O7 and a molecular weight of 666.53 g/mol. Its IUPAC name is (1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID126618424
Molecular FormulaC31H32BrN5O7
Molecular Weight666.53 g/mol
Exact Mass665.15
IUPAC Name(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C2CC2)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc12
InChIInChI=1S/C31H32BrN5O7/c1-14(38)26-20-9-17(44-23-13-43-28-22(39)12-42-29(23)28)4-6-21(20)37(35-26)11-25(40)36-10-16-8-19(16)27(36)31(41)34-30-18(15-2-3-15)5-7-24(32)33-30/h4-7,9,15-16,19,22-23,27-29,39H,2-3,8,10-13H2,1H3,(H,33,34,41)/t16-,19-,22-,23-,27+,28-,29-/m1/s1
InChIKeyHXKNBIIBSCJQJR-XRVUXLHFSA-N
XLogP2.67
TPSA145.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.53
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118796772
US11447465, Cmp No. T-53
CID 153298393
US11447465, Cmp No. T-58
CID 153298395
US11447465, Cmp No. T-57
CID 153298900
US11447465, Cmp No. T-72
CID 142420649
US11447465, Cmp No. T-32
CID 150032985
US11447465, Cmp No. T-51
CID 153298272
US11447465, Cmp No. T-59
CID 153298286
US11447465, Cmp No. T-52
CID 153298871
US11447465, Cmp No. T-56
CID 152180310
(2S,4R)-1-[2-[5-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126618357
(2S,4R)-1-[2-[3-acetyl-5-(oxolan-3-yloxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126618375

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 126618424) is (1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C2CC2)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc12.
What is the InChIKey of (1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is HXKNBIIBSCJQJR-XRVUXLHFSA-N. The full InChI is InChI=1S/C31H32BrN5O7/c1-14(38)26-20-9-17(44-23-13-43-28-22(39)12-42-29(23)28)4-6-21(20)37(35-26)11-25(40)36-10-16-8-19(16)27(36)31(41)34-30-18(15-2-3-15)5-7-24(32)33-30/h4-7,9,15-16,19,22-23,27-29,39H,2-3,8,10-13H2,1H3,(H,33,34,41)/t16-,19-,22-,23-,27+,28-,29-/m1/s1.
What are the key properties of (1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 666.53 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 126618424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).