(2S,3R,4S)-1-[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)-3,4-dimethylpyrrolidine-2-carboxamide

C32H36BrN5O7 — CID 126639282

IUPAC(2S,3R,4S)-1-[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)-3,4-dimethylpyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@@H](C)[C@@H](C)[C@H]2C(=O)Nc2nc(Br)ccc2C2CC2)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc12
InChIInChI=1S/C32H36BrN5O7/c1-15-11-37(28(16(15)2)32(42)35-31-20(18-4-5-18)7-9-25(33)34-31)26(41)12-38-22-8-6-19(10-21(22)27(36-38)17(3)39)45-24-14-44-29-23(40)13-43-30(24)29/h6-10,15-16,18,23-24,28-30,40H,4-5,11-14H2,1-3H3,(H,34,35,42)/t15-,16-,23-,24-,28+,29-,30-/m1/s1
InChIKeyAJBVKWTVUKIRDK-ILFZGBPUSA-N
MW682.57 g/mol
LogP3.30
Rot. Bonds8

About (2S,3R,4S)-1-[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)-3,4-dimethylpyrrolidine-2-carboxamide

(2S,3R,4S)-1-[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)-3,4-dimethylpyrrolidine-2-carboxamide (PubChem CID 126639282) has the molecular formula C32H36BrN5O7 and a molecular weight of 682.57 g/mol. Its IUPAC name is (2S,3R,4S)-1-[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)-3,4-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S)-1-[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)-3,4-dimethylpyrrolidine-2-carboxamide
PubChem CID126639282
Molecular FormulaC32H36BrN5O7
Molecular Weight682.57 g/mol
Exact Mass681.18
IUPAC Name(2S,3R,4S)-1-[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)-3,4-dimethylpyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@@H](C)[C@@H](C)[C@H]2C(=O)Nc2nc(Br)ccc2C2CC2)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc12
InChIInChI=1S/C32H36BrN5O7/c1-15-11-37(28(16(15)2)32(42)35-31-20(18-4-5-18)7-9-25(33)34-31)26(41)12-38-22-8-6-19(10-21(22)27(36-38)17(3)39)45-24-14-44-29-23(40)13-43-30(24)29/h6-10,15-16,18,23-24,28-30,40H,4-5,11-14H2,1-3H3,(H,34,35,42)/t15-,16-,23-,24-,28+,29-,30-/m1/s1
InChIKeyAJBVKWTVUKIRDK-ILFZGBPUSA-N
XLogP3.30
TPSA145.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.57
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3R,4S)-1-[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)-3,4-dimethylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[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)-3,4-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R,4S)-1-[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)-3,4-dimethylpyrrolidine-2-carboxamide (CID 126639282) is (2S,3R,4S)-1-[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)-3,4-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4S)-1-[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)-3,4-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R,4S)-1-[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)-3,4-dimethylpyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@@H](C)[C@@H](C)[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 (2S,3R,4S)-1-[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)-3,4-dimethylpyrrolidine-2-carboxamide?
The InChIKey is AJBVKWTVUKIRDK-ILFZGBPUSA-N. The full InChI is InChI=1S/C32H36BrN5O7/c1-15-11-37(28(16(15)2)32(42)35-31-20(18-4-5-18)7-9-25(33)34-31)26(41)12-38-22-8-6-19(10-21(22)27(36-38)17(3)39)45-24-14-44-29-23(40)13-43-30(24)29/h6-10,15-16,18,23-24,28-30,40H,4-5,11-14H2,1-3H3,(H,34,35,42)/t15-,16-,23-,24-,28+,29-,30-/m1/s1.
What are the key properties of (2S,3R,4S)-1-[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)-3,4-dimethylpyrrolidine-2-carboxamide?
(2S,3R,4S)-1-[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)-3,4-dimethylpyrrolidine-2-carboxamide has a molecular weight of 682.57 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1-[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)-3,4-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 126639282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).