6-(ethylamino)-5-[3-[[[(2S)-2-fluoro-3-hydroxypropyl]amino]-hydroxymethyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C28H29F2N3O4 — CID 134220719

IUPAC6-(ethylamino)-5-[3-[[[(2S)-2-fluoro-3-hydroxypropyl]amino]-hydroxymethyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCNc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(O)NC[C@H](F)CO)c1
InChIInChI=1S/C28H29F2N3O4/c1-3-32-23-13-24-22(25(28(36)31-2)26(37-24)16-7-9-19(29)10-8-16)12-21(23)17-5-4-6-18(11-17)27(35)33-14-20(30)15-34/h4-13,20,27,32-35H,3,14-15H2,1-2H3,(H,31,36)/t20-,27?/m0/s1
InChIKeyNITOCWSUPXYJCH-SVQMELKDSA-N
MW509.55 g/mol
LogP4.61
Rot. Bonds10

About 6-(ethylamino)-5-[3-[[[(2S)-2-fluoro-3-hydroxypropyl]amino]-hydroxymethyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

6-(ethylamino)-5-[3-[[[(2S)-2-fluoro-3-hydroxypropyl]amino]-hydroxymethyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 134220719) has the molecular formula C28H29F2N3O4 and a molecular weight of 509.55 g/mol. Its IUPAC name is 6-(ethylamino)-5-[3-[[[(2S)-2-fluoro-3-hydroxypropyl]amino]-hydroxymethyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-(ethylamino)-5-[3-[[[(2S)-2-fluoro-3-hydroxypropyl]amino]-hydroxymethyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID134220719
Molecular FormulaC28H29F2N3O4
Molecular Weight509.55 g/mol
Exact Mass509.21
IUPAC Name6-(ethylamino)-5-[3-[[[(2S)-2-fluoro-3-hydroxypropyl]amino]-hydroxymethyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCNc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(O)NC[C@H](F)CO)c1
InChIInChI=1S/C28H29F2N3O4/c1-3-32-23-13-24-22(25(28(36)31-2)26(37-24)16-7-9-19(29)10-8-16)12-21(23)17-5-4-6-18(11-17)27(35)33-14-20(30)15-34/h4-13,20,27,32-35H,3,14-15H2,1-2H3,(H,31,36)/t20-,27?/m0/s1
InChIKeyNITOCWSUPXYJCH-SVQMELKDSA-N
XLogP4.61
TPSA106.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 54.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[3-[2-[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]acetyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 159479822
2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
CID 118684726
2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol
CID 144727279
methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 122503575
methyl 2-[[3-[6-(ethylamino)-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoyl]amino]-3,3,3-trifluoropropanoate
CID 134215680
6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 145142070
5-(4-cyanophenyl)-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71140107
2-(4-fluorophenyl)-N-methyl-6-[(1-methylsulfonyl-1-phenylethyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 71140049
6-(4-cyanobutylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide
CID 71140160
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(3-phenyl-1H-indol-5-yl)-1-benzofuran-3-carboxamide
CID 118341018
2-(4-fluorophenyl)-N-methyl-6-(5-methylhex-4-enylsulfonylamino)-5-phenyl-1-benzofuran-3-carboxamide
CID 71138955
6-(5-cyanopentylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide
CID 71138702

Frequently Asked Questions

What is the IUPAC name of 6-(ethylamino)-5-[3-[[[(2S)-2-fluoro-3-hydroxypropyl]amino]-hydroxymethyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 6-(ethylamino)-5-[3-[[[(2S)-2-fluoro-3-hydroxypropyl]amino]-hydroxymethyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 134220719) is 6-(ethylamino)-5-[3-[[[(2S)-2-fluoro-3-hydroxypropyl]amino]-hydroxymethyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-(ethylamino)-5-[3-[[[(2S)-2-fluoro-3-hydroxypropyl]amino]-hydroxymethyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-(ethylamino)-5-[3-[[[(2S)-2-fluoro-3-hydroxypropyl]amino]-hydroxymethyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCNc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(O)NC[C@H](F)CO)c1.
What is the InChIKey of 6-(ethylamino)-5-[3-[[[(2S)-2-fluoro-3-hydroxypropyl]amino]-hydroxymethyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is NITOCWSUPXYJCH-SVQMELKDSA-N. The full InChI is InChI=1S/C28H29F2N3O4/c1-3-32-23-13-24-22(25(28(36)31-2)26(37-24)16-7-9-19(29)10-8-16)12-21(23)17-5-4-6-18(11-17)27(35)33-14-20(30)15-34/h4-13,20,27,32-35H,3,14-15H2,1-2H3,(H,31,36)/t20-,27?/m0/s1.
What are the key properties of 6-(ethylamino)-5-[3-[[[(2S)-2-fluoro-3-hydroxypropyl]amino]-hydroxymethyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
6-(ethylamino)-5-[3-[[[(2S)-2-fluoro-3-hydroxypropyl]amino]-hydroxymethyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 509.55 g/mol, XLogP of 4.61, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylamino)-5-[3-[[[(2S)-2-fluoro-3-hydroxypropyl]amino]-hydroxymethyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 134220719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).