2-[[4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-(methylcarbamoyl)-2-pyridinyl]oxy]acetic acid

C27H24ClF2N3O5 — CID 156855526

IUPAC2-[[4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-(methylcarbamoyl)-2-pyridinyl]oxy]acetic acid
SMILESCNC(=O)c1cnc(OCC(=O)O)c(F)c1-c1c(Cl)c(F)cc2c1C[C@](c1ccccc1)([C@@H]1CCCN1)O2
InChIInChI=1S/C27H24ClF2N3O5/c1-31-25(36)16-12-33-26(37-13-20(34)35)24(30)22(16)21-15-11-27(19-8-5-9-32-19,14-6-3-2-4-7-14)38-18(15)10-17(29)23(21)28/h2-4,6-7,10,12,19,32H,5,8-9,11,13H2,1H3,(H,31,36)(H,34,35)/t19-,27-/m0/s1
InChIKeyJFVAEAGYOFWBBB-PPHZAIPVSA-N
MW543.95 g/mol
LogP4.09
Rot. Bonds7

About 2-[[4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-(methylcarbamoyl)-2-pyridinyl]oxy]acetic acid

2-[[4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-(methylcarbamoyl)-2-pyridinyl]oxy]acetic acid (PubChem CID 156855526) has the molecular formula C27H24ClF2N3O5 and a molecular weight of 543.95 g/mol. Its IUPAC name is 2-[[4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-(methylcarbamoyl)-2-pyridinyl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-(methylcarbamoyl)-2-pyridinyl]oxy]acetic acid
PubChem CID156855526
Molecular FormulaC27H24ClF2N3O5
Molecular Weight543.95 g/mol
Exact Mass543.14
IUPAC Name2-[[4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-(methylcarbamoyl)-2-pyridinyl]oxy]acetic acid
SMILESCNC(=O)c1cnc(OCC(=O)O)c(F)c1-c1c(Cl)c(F)cc2c1C[C@](c1ccccc1)([C@@H]1CCCN1)O2
InChIInChI=1S/C27H24ClF2N3O5/c1-31-25(36)16-12-33-26(37-13-20(34)35)24(30)22(16)21-15-11-27(19-8-5-9-32-19,14-6-3-2-4-7-14)38-18(15)10-17(29)23(21)28/h2-4,6-7,10,12,19,32H,5,8-9,11,13H2,1H3,(H,31,36)(H,34,35)/t19-,27-/m0/s1
InChIKeyJFVAEAGYOFWBBB-PPHZAIPVSA-N
XLogP4.09
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.95
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-(methylcarbamoyl)-2-pyridinyl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-(methylcarbamoyl)-2-pyridinyl]oxy]acetic acid?
The IUPAC name of 2-[[4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-(methylcarbamoyl)-2-pyridinyl]oxy]acetic acid (CID 156855526) is 2-[[4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-(methylcarbamoyl)-2-pyridinyl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-(methylcarbamoyl)-2-pyridinyl]oxy]acetic acid?
The canonical SMILES for 2-[[4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-(methylcarbamoyl)-2-pyridinyl]oxy]acetic acid is CNC(=O)c1cnc(OCC(=O)O)c(F)c1-c1c(Cl)c(F)cc2c1C[C@](c1ccccc1)([C@@H]1CCCN1)O2.
What is the InChIKey of 2-[[4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-(methylcarbamoyl)-2-pyridinyl]oxy]acetic acid?
The InChIKey is JFVAEAGYOFWBBB-PPHZAIPVSA-N. The full InChI is InChI=1S/C27H24ClF2N3O5/c1-31-25(36)16-12-33-26(37-13-20(34)35)24(30)22(16)21-15-11-27(19-8-5-9-32-19,14-6-3-2-4-7-14)38-18(15)10-17(29)23(21)28/h2-4,6-7,10,12,19,32H,5,8-9,11,13H2,1H3,(H,31,36)(H,34,35)/t19-,27-/m0/s1.
What are the key properties of 2-[[4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-(methylcarbamoyl)-2-pyridinyl]oxy]acetic acid?
2-[[4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-(methylcarbamoyl)-2-pyridinyl]oxy]acetic acid has a molecular weight of 543.95 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-(methylcarbamoyl)-2-pyridinyl]oxy]acetic acid is sourced from PubChem (CID 156855526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).