(2S,4R)-4-[[2-(2-fluorophenyl)-6-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S)-2-(methylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide

C37H41FN4O6 — CID 163532996

IUPAC(2S,4R)-4-[[2-(2-fluorophenyl)-6-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S)-2-(methylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)C1C[C@H]1/C=C\CCCCCCC(=O)N1C[C@H](Oc2cc(-c3ccccc3F)nc3c2oc2c(OC)cccc23)C[C@H]1C(N)=O
InChIInChI=1S/C37H41FN4O6/c1-40-37(45)26-18-22(26)12-7-5-3-4-6-8-17-32(43)42-21-23(19-29(42)36(39)44)47-31-20-28(24-13-9-10-15-27(24)38)41-33-25-14-11-16-30(46-2)34(25)48-35(31)33/h7,9-16,20,22-23,26,29H,3-6,8,17-19,21H2,1-2H3,(H2,39,44)(H,40,45)/b12-7-/t22-,23-,26?,29+/m1/s1
InChIKeyDUOQCOIODGFXEA-GAOFWYJOSA-N
MW656.76 g/mol
LogP5.91
Rot. Bonds14

About (2S,4R)-4-[[2-(2-fluorophenyl)-6-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S)-2-(methylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[[2-(2-fluorophenyl)-6-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S)-2-(methylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide (PubChem CID 163532996) has the molecular formula C37H41FN4O6 and a molecular weight of 656.76 g/mol. Its IUPAC name is (2S,4R)-4-[[2-(2-fluorophenyl)-6-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S)-2-(methylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[[2-(2-fluorophenyl)-6-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S)-2-(methylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
PubChem CID163532996
Molecular FormulaC37H41FN4O6
Molecular Weight656.76 g/mol
Exact Mass656.30
IUPAC Name(2S,4R)-4-[[2-(2-fluorophenyl)-6-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S)-2-(methylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)C1C[C@H]1/C=C\CCCCCCC(=O)N1C[C@H](Oc2cc(-c3ccccc3F)nc3c2oc2c(OC)cccc23)C[C@H]1C(N)=O
InChIInChI=1S/C37H41FN4O6/c1-40-37(45)26-18-22(26)12-7-5-3-4-6-8-17-32(43)42-21-23(19-29(42)36(39)44)47-31-20-28(24-13-9-10-15-27(24)38)41-33-25-14-11-16-30(46-2)34(25)48-35(31)33/h7,9-16,20,22-23,26,29H,3-6,8,17-19,21H2,1-2H3,(H2,39,44)(H,40,45)/b12-7-/t22-,23-,26?,29+/m1/s1
InChIKeyDUOQCOIODGFXEA-GAOFWYJOSA-N
XLogP5.91
TPSA136.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.76
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-[[2-(2-fluorophenyl)-6-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S)-2-(methylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoyl]-4-[[2-(4-methoxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]pyrrolidine-2-carboxamide
CID 121382207
methyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 121382163
(2S,4R)-1-[(Z)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-4-[[2-[4-(diethylamino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide
CID 121382161
(2S,4R)-4-[[2-(4-ethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
CID 121382213
(2S,4R)-4-[(2-cyclopropyl-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
CID 121382129
tert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 121382128
1-[2-(3,4-difluoroanilino)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
CID 77424658
(2S,4R)-1-N-[(Z)-7-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]hept-6-enyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1,2-dicarboxamide
CID 121382267
(4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 143897366
(2S,4R)-1-[9-[(1R,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]nonanoyl]-4-[(2-fluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide
CID 121382171
1-[3-[5-[2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]pent-4-enoxy]-2-methylpropanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
CID 91218061
[5-carbamoyl-1-[9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 123142430

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-(2-fluorophenyl)-6-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S)-2-(methylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[[2-(2-fluorophenyl)-6-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S)-2-(methylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide (CID 163532996) is (2S,4R)-4-[[2-(2-fluorophenyl)-6-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S)-2-(methylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[[2-(2-fluorophenyl)-6-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S)-2-(methylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[[2-(2-fluorophenyl)-6-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S)-2-(methylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide is CNC(=O)C1C[C@H]1/C=C\CCCCCCC(=O)N1C[C@H](Oc2cc(-c3ccccc3F)nc3c2oc2c(OC)cccc23)C[C@H]1C(N)=O.
What is the InChIKey of (2S,4R)-4-[[2-(2-fluorophenyl)-6-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S)-2-(methylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is DUOQCOIODGFXEA-GAOFWYJOSA-N. The full InChI is InChI=1S/C37H41FN4O6/c1-40-37(45)26-18-22(26)12-7-5-3-4-6-8-17-32(43)42-21-23(19-29(42)36(39)44)47-31-20-28(24-13-9-10-15-27(24)38)41-33-25-14-11-16-30(46-2)34(25)48-35(31)33/h7,9-16,20,22-23,26,29H,3-6,8,17-19,21H2,1-2H3,(H2,39,44)(H,40,45)/b12-7-/t22-,23-,26?,29+/m1/s1.
What are the key properties of (2S,4R)-4-[[2-(2-fluorophenyl)-6-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S)-2-(methylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[[2-(2-fluorophenyl)-6-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S)-2-(methylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 656.76 g/mol, XLogP of 5.91, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-(2-fluorophenyl)-6-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-1-[(Z)-9-[(1S)-2-(methylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163532996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).