2-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

C27H25ClF2N2O4 — CID 156855588

IUPAC2-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
SMILESNC(=O)c1ccc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1C[C@](c1ccccc1)([C@@H]1CCCN1)O2
InChIInChI=1S/C27H25ClF2N2O4/c28-24-18(29)13-20-17(14-27(36-20,21-7-4-10-32-21)15-5-2-1-3-6-15)22(24)23-16(26(31)34)8-9-19(25(23)30)35-12-11-33/h1-3,5-6,8-9,13,21,32-33H,4,7,10-12,14H2,(H2,31,34)/t21-,27-/m0/s1
InChIKeyIRHITKUQBRLBRE-IDISGSTGSA-N
MW514.96 g/mol
LogP4.34
Rot. Bonds7

About 2-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

2-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 156855588) has the molecular formula C27H25ClF2N2O4 and a molecular weight of 514.96 g/mol. Its IUPAC name is 2-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

Molecular Properties

Compound Name2-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
PubChem CID156855588
Molecular FormulaC27H25ClF2N2O4
Molecular Weight514.96 g/mol
Exact Mass514.15
IUPAC Name2-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
SMILESNC(=O)c1ccc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1C[C@](c1ccccc1)([C@@H]1CCCN1)O2
InChIInChI=1S/C27H25ClF2N2O4/c28-24-18(29)13-20-17(14-27(36-20,21-7-4-10-32-21)15-5-2-1-3-6-15)22(24)23-16(26(31)34)8-9-19(25(23)30)35-12-11-33/h1-3,5-6,8-9,13,21,32-33H,4,7,10-12,14H2,(H2,31,34)/t21-,27-/m0/s1
InChIKeyIRHITKUQBRLBRE-IDISGSTGSA-N
XLogP4.34
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.96
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide with MolForge

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Related Compounds

4-[bis(fluoranyl)methoxy]-2-[(2~{S})-5-chloranyl-6-fluoranyl-2-[[(4-oxidanylcyclohexyl)amino]methyl]-2-phenyl-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-benzamide
CID 156855502
2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 156855384
2-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide
CID 160935238
2-[(2S)-5-chloro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 177929215
2-[(2S,3R)-2-(aminomethyl)-5-chloro-6-fluoro-3-(hydroxymethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 172467124
US12083101, Example 135
CID 156855386
US12083101, Example 113
CID 156855426
US12083101, Example 87
CID 156855439
US12083101, Example 110
CID 156855457
US12083101, Example 67a
CID 156855463
US12083101, Example 27a
CID 156855475
US12083101, Example 57a
CID 156855508

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?
The IUPAC name of 2-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 156855588) is 2-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.
What is the SMILES notation for 2-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?
The canonical SMILES for 2-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is NC(=O)c1ccc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1C[C@](c1ccccc1)([C@@H]1CCCN1)O2.
What is the InChIKey of 2-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?
The InChIKey is IRHITKUQBRLBRE-IDISGSTGSA-N. The full InChI is InChI=1S/C27H25ClF2N2O4/c28-24-18(29)13-20-17(14-27(36-20,21-7-4-10-32-21)15-5-2-1-3-6-15)22(24)23-16(26(31)34)8-9-19(25(23)30)35-12-11-33/h1-3,5-6,8-9,13,21,32-33H,4,7,10-12,14H2,(H2,31,34)/t21-,27-/m0/s1.
What are the key properties of 2-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?
2-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 514.96 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 156855588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).