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

C24H22ClF2N3O4 — CID 156855630

IUPAC4-[(2S)-5-chloro-6-fluoro-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide
SMILESCNC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C(N)=O)cnc(OCCO)c2F)O1
InChIInChI=1S/C24H22ClF2N3O4/c1-29-12-24(13-5-3-2-4-6-13)10-14-17(34-24)9-16(26)20(25)18(14)19-15(22(28)32)11-30-23(21(19)27)33-8-7-31/h2-6,9,11,29,31H,7-8,10,12H2,1H3,(H2,28,32)/t24-/m1/s1
InChIKeyKWQNSATWPIQKIE-XMMPIXPASA-N
MW489.91 g/mol
LogP3.20
Rot. Bonds8

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

4-[(2S)-5-chloro-6-fluoro-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide (PubChem CID 156855630) has the molecular formula C24H22ClF2N3O4 and a molecular weight of 489.91 g/mol. Its IUPAC name is 4-[(2S)-5-chloro-6-fluoro-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[(2S)-5-chloro-6-fluoro-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide
PubChem CID156855630
Molecular FormulaC24H22ClF2N3O4
Molecular Weight489.91 g/mol
Exact Mass489.13
IUPAC Name4-[(2S)-5-chloro-6-fluoro-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide
SMILESCNC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C(N)=O)cnc(OCCO)c2F)O1
InChIInChI=1S/C24H22ClF2N3O4/c1-29-12-24(13-5-3-2-4-6-13)10-14-17(34-24)9-16(26)20(25)18(14)19-15(22(28)32)11-30-23(21(19)27)33-8-7-31/h2-6,9,11,29,31H,7-8,10,12H2,1H3,(H2,28,32)/t24-/m1/s1
InChIKeyKWQNSATWPIQKIE-XMMPIXPASA-N
XLogP3.20
TPSA106.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.91
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-5-chloro-6-fluoro-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide?
The IUPAC name of 4-[(2S)-5-chloro-6-fluoro-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide (CID 156855630) is 4-[(2S)-5-chloro-6-fluoro-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide.
What is the SMILES notation for 4-[(2S)-5-chloro-6-fluoro-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide?
The canonical SMILES for 4-[(2S)-5-chloro-6-fluoro-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide is CNC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C(N)=O)cnc(OCCO)c2F)O1.
What is the InChIKey of 4-[(2S)-5-chloro-6-fluoro-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide?
The InChIKey is KWQNSATWPIQKIE-XMMPIXPASA-N. The full InChI is InChI=1S/C24H22ClF2N3O4/c1-29-12-24(13-5-3-2-4-6-13)10-14-17(34-24)9-16(26)20(25)18(14)19-15(22(28)32)11-30-23(21(19)27)33-8-7-31/h2-6,9,11,29,31H,7-8,10,12H2,1H3,(H2,28,32)/t24-/m1/s1.
What are the key properties of 4-[(2S)-5-chloro-6-fluoro-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide?
4-[(2S)-5-chloro-6-fluoro-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide has a molecular weight of 489.91 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-5-chloro-6-fluoro-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 156855630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).