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

C26H26ClF2N3O4 — CID 156856363

IUPAC4-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide
SMILESCNC[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(-c3c(C(=O)NC)cnc(OCCO)c3F)c2[C@@H]1C
InChIInChI=1S/C26H26ClF2N3O4/c1-14-19-18(36-26(14,13-30-2)15-7-5-4-6-8-15)11-17(28)22(27)21(19)20-16(24(34)31-3)12-32-25(23(20)29)35-10-9-33/h4-8,11-12,14,30,33H,9-10,13H2,1-3H3,(H,31,34)/t14-,26-/m0/s1
InChIKeyWKMVHAUTDQPRCH-RXBISOJRSA-N
MW517.96 g/mol
LogP4.02
Rot. Bonds8

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

4-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide (PubChem CID 156856363) has the molecular formula C26H26ClF2N3O4 and a molecular weight of 517.96 g/mol. Its IUPAC name is 4-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name4-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide
PubChem CID156856363
Molecular FormulaC26H26ClF2N3O4
Molecular Weight517.96 g/mol
Exact Mass517.16
IUPAC Name4-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide
SMILESCNC[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(-c3c(C(=O)NC)cnc(OCCO)c3F)c2[C@@H]1C
InChIInChI=1S/C26H26ClF2N3O4/c1-14-19-18(36-26(14,13-30-2)15-7-5-4-6-8-15)11-17(28)22(27)21(19)20-16(24(34)31-3)12-32-25(23(20)29)35-10-9-33/h4-8,11-12,14,30,33H,9-10,13H2,1-3H3,(H,31,34)/t14-,26-/m0/s1
InChIKeyWKMVHAUTDQPRCH-RXBISOJRSA-N
XLogP4.02
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.96
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide?
The IUPAC name of 4-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide (CID 156856363) is 4-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 4-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide?
The canonical SMILES for 4-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide is CNC[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(-c3c(C(=O)NC)cnc(OCCO)c3F)c2[C@@H]1C.
What is the InChIKey of 4-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide?
The InChIKey is WKMVHAUTDQPRCH-RXBISOJRSA-N. The full InChI is InChI=1S/C26H26ClF2N3O4/c1-14-19-18(36-26(14,13-30-2)15-7-5-4-6-8-15)11-17(28)22(27)21(19)20-16(24(34)31-3)12-32-25(23(20)29)35-10-9-33/h4-8,11-12,14,30,33H,9-10,13H2,1-3H3,(H,31,34)/t14-,26-/m0/s1.
What are the key properties of 4-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide?
4-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide has a molecular weight of 517.96 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 156856363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).