(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-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

C29H30BrN5O7 — CID 126618377

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-methyl-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)ccc2C)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc12
InChIInChI=1S/C29H30BrN5O7/c1-13-3-6-22(30)31-28(13)32-29(39)25-17-7-15(17)9-34(25)23(38)10-35-19-5-4-16(8-18(19)24(33-35)14(2)36)42-21-12-41-26-20(37)11-40-27(21)26/h3-6,8,15,17,20-21,25-27,37H,7,9-12H2,1-2H3,(H,31,32,39)/t15-,17-,20-,21-,25+,26-,27-/m1/s1
InChIKeyVZUCOURXZJDANI-ULSHZBCOSA-N
MW640.49 g/mol
LogP2.10
Rot. Bonds7

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-methyl-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-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 126618377) has the molecular formula C29H30BrN5O7 and a molecular weight of 640.49 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-methyl-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-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID126618377
Molecular FormulaC29H30BrN5O7
Molecular Weight640.49 g/mol
Exact Mass639.13
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-methyl-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)ccc2C)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc12
InChIInChI=1S/C29H30BrN5O7/c1-13-3-6-22(30)31-28(13)32-29(39)25-17-7-15(17)9-34(25)23(38)10-35-19-5-4-16(8-18(19)24(33-35)14(2)36)42-21-12-41-26-20(37)11-40-27(21)26/h3-6,8,15,17,20-21,25-27,37H,7,9-12H2,1-2H3,(H,31,32,39)/t15-,17-,20-,21-,25+,26-,27-/m1/s1
InChIKeyVZUCOURXZJDANI-ULSHZBCOSA-N
XLogP2.10
TPSA145.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.49
LogP ≤ 52.10
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-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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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-methyl-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-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 126618377) 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-methyl-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-methyl-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-methyl-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)ccc2C)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-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is VZUCOURXZJDANI-ULSHZBCOSA-N. The full InChI is InChI=1S/C29H30BrN5O7/c1-13-3-6-22(30)31-28(13)32-29(39)25-17-7-15(17)9-34(25)23(38)10-35-19-5-4-16(8-18(19)24(33-35)14(2)36)42-21-12-41-26-20(37)11-40-27(21)26/h3-6,8,15,17,20-21,25-27,37H,7,9-12H2,1-2H3,(H,31,32,39)/t15-,17-,20-,21-,25+,26-,27-/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-methyl-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-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 640.49 g/mol, XLogP of 2.10, 7 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-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 126618377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).