4-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide

C23H20ClF2N3O4 — CID 156856398

IUPAC4-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide
SMILESNC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C(N)=O)cnc(OCCO)c2F)O1
InChIInChI=1S/C23H20ClF2N3O4/c24-19-15(25)8-16-13(9-23(11-27,33-16)12-4-2-1-3-5-12)17(19)18-14(21(28)31)10-29-22(20(18)26)32-7-6-30/h1-5,8,10,30H,6-7,9,11,27H2,(H2,28,31)/t23-/m1/s1
InChIKeyOPYSPCRHDPCYQE-HSZRJFAPSA-N
MW475.88 g/mol
LogP2.94
Rot. Bonds7

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

4-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide (PubChem CID 156856398) has the molecular formula C23H20ClF2N3O4 and a molecular weight of 475.88 g/mol. Its IUPAC name is 4-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide
PubChem CID156856398
Molecular FormulaC23H20ClF2N3O4
Molecular Weight475.88 g/mol
Exact Mass475.11
IUPAC Name4-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide
SMILESNC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C(N)=O)cnc(OCCO)c2F)O1
InChIInChI=1S/C23H20ClF2N3O4/c24-19-15(25)8-16-13(9-23(11-27,33-16)12-4-2-1-3-5-12)17(19)18-14(21(28)31)10-29-22(20(18)26)32-7-6-30/h1-5,8,10,30H,6-7,9,11,27H2,(H2,28,31)/t23-/m1/s1
InChIKeyOPYSPCRHDPCYQE-HSZRJFAPSA-N
XLogP2.94
TPSA120.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.88
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide?
The IUPAC name of 4-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide (CID 156856398) is 4-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide.
What is the SMILES notation for 4-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide?
The canonical SMILES for 4-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide is NC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C(N)=O)cnc(OCCO)c2F)O1.
What is the InChIKey of 4-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide?
The InChIKey is OPYSPCRHDPCYQE-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H20ClF2N3O4/c24-19-15(25)8-16-13(9-23(11-27,33-16)12-4-2-1-3-5-12)17(19)18-14(21(28)31)10-29-22(20(18)26)32-7-6-30/h1-5,8,10,30H,6-7,9,11,27H2,(H2,28,31)/t23-/m1/s1.
What are the key properties of 4-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide?
4-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide has a molecular weight of 475.88 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 156856398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).