(2S,4R)-4-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide

C39H46FN5O7S2 — CID 121382154

IUPAC(2S,4R)-4-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1csc(-c2cc(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)CCCCCC/C=C\[C@@H]4C[C@@H]4C(=O)NS(=O)(=O)C4(C)CC4)C3)c3oc4ccc(F)cc4c3n2)n1
InChIInChI=1S/C39H46FN5O7S2/c1-22(2)29-21-53-38(43-29)28-19-32(35-34(42-28)27-17-24(40)12-13-31(27)52-35)51-25-18-30(36(41)47)45(20-25)33(46)11-9-7-5-4-6-8-10-23-16-26(23)37(48)44-54(49,50)39(3)14-15-39/h8,10,12-13,17,19,21-23,25-26,30H,4-7,9,11,14-16,18,20H2,1-3H3,(H2,41,47)(H,44,48)/b10-8-/t23-,25-,26+,30+/m1/s1
InChIKeyZDRPWRATFZJUFR-AFESBGKPSA-N
MW779.96 g/mol
LogP6.73
Rot. Bonds16

About (2S,4R)-4-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide (PubChem CID 121382154) has the molecular formula C39H46FN5O7S2 and a molecular weight of 779.96 g/mol. Its IUPAC name is (2S,4R)-4-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
PubChem CID121382154
Molecular FormulaC39H46FN5O7S2
Molecular Weight779.96 g/mol
Exact Mass779.28
IUPAC Name(2S,4R)-4-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1csc(-c2cc(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)CCCCCC/C=C\[C@@H]4C[C@@H]4C(=O)NS(=O)(=O)C4(C)CC4)C3)c3oc4ccc(F)cc4c3n2)n1
InChIInChI=1S/C39H46FN5O7S2/c1-22(2)29-21-53-38(43-29)28-19-32(35-34(42-28)27-17-24(40)12-13-31(27)52-35)51-25-18-30(36(41)47)45(20-25)33(46)11-9-7-5-4-6-8-10-23-16-26(23)37(48)44-54(49,50)39(3)14-15-39/h8,10,12-13,17,19,21-23,25-26,30H,4-7,9,11,14-16,18,20H2,1-3H3,(H2,41,47)(H,44,48)/b10-8-/t23-,25-,26+,30+/m1/s1
InChIKeyZDRPWRATFZJUFR-AFESBGKPSA-N
XLogP6.73
TPSA174.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.96
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,4R)-4-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide (CID 121382154) is (2S,4R)-4-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide is CC(C)c1csc(-c2cc(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)CCCCCC/C=C\[C@@H]4C[C@@H]4C(=O)NS(=O)(=O)C4(C)CC4)C3)c3oc4ccc(F)cc4c3n2)n1.
What is the InChIKey of (2S,4R)-4-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is ZDRPWRATFZJUFR-AFESBGKPSA-N. The full InChI is InChI=1S/C39H46FN5O7S2/c1-22(2)29-21-53-38(43-29)28-19-32(35-34(42-28)27-17-24(40)12-13-31(27)52-35)51-25-18-30(36(41)47)45(20-25)33(46)11-9-7-5-4-6-8-10-23-16-26(23)37(48)44-54(49,50)39(3)14-15-39/h8,10,12-13,17,19,21-23,25-26,30H,4-7,9,11,14-16,18,20H2,1-3H3,(H2,41,47)(H,44,48)/b10-8-/t23-,25-,26+,30+/m1/s1.
What are the key properties of (2S,4R)-4-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 779.96 g/mol, XLogP of 6.73, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[8-fluoro-2-(4-propan-2-yl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 121382154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).