(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

C29H30BrFN4O7 — CID 126618357

IUPAC(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
SMILESCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C29H30BrFN4O7/c1-15(36)19-11-34(12-26(37)35-10-16(31)8-21(35)29(38)33-25-5-3-4-24(30)32-25)20-7-6-17(9-18(19)20)42-23-14-41-27-22(39-2)13-40-28(23)27/h3-7,9,11,16,21-23,27-28H,8,10,12-14H2,1-2H3,(H,32,33,38)/t16-,21+,22-,23-,27-,28-/m1/s1
InChIKeyWNAMSMJAOPEXCK-WNPUNJNHSA-N
MW645.48 g/mol
LogP3.14
Rot. Bonds8

About (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

(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 (PubChem CID 126618357) has the molecular formula C29H30BrFN4O7 and a molecular weight of 645.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126618357
Molecular FormulaC29H30BrFN4O7
Molecular Weight645.48 g/mol
Exact Mass644.13
IUPAC Name(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
SMILESCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C29H30BrFN4O7/c1-15(36)19-11-34(12-26(37)35-10-16(31)8-21(35)29(38)33-25-5-3-4-24(30)32-25)20-7-6-17(9-18(19)20)42-23-14-41-27-22(39-2)13-40-28(23)27/h3-7,9,11,16,21-23,27-28H,8,10,12-14H2,1-2H3,(H,32,33,38)/t16-,21+,22-,23-,27-,28-/m1/s1
InChIKeyWNAMSMJAOPEXCK-WNPUNJNHSA-N
XLogP3.14
TPSA121.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1.
What is the InChIKey of (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?
The InChIKey is WNAMSMJAOPEXCK-WNPUNJNHSA-N. The full InChI is InChI=1S/C29H30BrFN4O7/c1-15(36)19-11-34(12-26(37)35-10-16(31)8-21(35)29(38)33-25-5-3-4-24(30)32-25)20-7-6-17(9-18(19)20)42-23-14-41-27-22(39-2)13-40-28(23)27/h3-7,9,11,16,21-23,27-28H,8,10,12-14H2,1-2H3,(H,32,33,38)/t16-,21+,22-,23-,27-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 645.48 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126618357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).