(1R,3S,5R)-2-[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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C32H34BrN5O7 — CID 153298272

IUPAC(1R,3S,5R)-2-[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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C3CC3)C[C@@]3(C)C[C@@H]23)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc12
InChIInChI=1S/C32H34BrN5O7/c1-15(39)27-19-9-17(45-23-14-44-28-22(40)13-43-29(23)28)5-7-20(19)37(36-27)12-26(41)38-21(10-32(2)11-24(32)38)31(42)35-30-18(16-3-4-16)6-8-25(33)34-30/h5-9,16,21-24,28-29,40H,3-4,10-14H2,1-2H3,(H,34,35,42)/t21-,22+,23+,24+,28+,29+,32-/m0/s1
InChIKeyNHHFSWCYUVNEBF-VNBNEPPISA-N
MW680.56 g/mol
LogP3.20
Rot. Bonds8

About (1R,3S,5R)-2-[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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 153298272) has the molecular formula C32H34BrN5O7 and a molecular weight of 680.56 g/mol. Its IUPAC name is (1R,3S,5R)-2-[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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID153298272
Molecular FormulaC32H34BrN5O7
Molecular Weight680.56 g/mol
Exact Mass679.16
IUPAC Name(1R,3S,5R)-2-[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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C3CC3)C[C@@]3(C)C[C@@H]23)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc12
InChIInChI=1S/C32H34BrN5O7/c1-15(39)27-19-9-17(45-23-14-44-28-22(40)13-43-29(23)28)5-7-20(19)37(36-27)12-26(41)38-21(10-32(2)11-24(32)38)31(42)35-30-18(16-3-4-16)6-8-25(33)34-30/h5-9,16,21-24,28-29,40H,3-4,10-14H2,1-2H3,(H,34,35,42)/t21-,22+,23+,24+,28+,29+,32-/m0/s1
InChIKeyNHHFSWCYUVNEBF-VNBNEPPISA-N
XLogP3.20
TPSA145.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-2-[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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 153298272) is (1R,3S,5R)-2-[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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C3CC3)C[C@@]3(C)C[C@@H]23)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc12.
What is the InChIKey of (1R,3S,5R)-2-[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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is NHHFSWCYUVNEBF-VNBNEPPISA-N. The full InChI is InChI=1S/C32H34BrN5O7/c1-15(39)27-19-9-17(45-23-14-44-28-22(40)13-43-29(23)28)5-7-20(19)37(36-27)12-26(41)38-21(10-32(2)11-24(32)38)31(42)35-30-18(16-3-4-16)6-8-25(33)34-30/h5-9,16,21-24,28-29,40H,3-4,10-14H2,1-2H3,(H,34,35,42)/t21-,22+,23+,24+,28+,29+,32-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 680.56 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[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)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 153298272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).