[6-[2-[[[(E)-3-(6-amino-3-pyridinyl)-1-hydroxyprop-2-enyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone

C30H30F3N5O4 — CID 144770735

IUPAC[6-[2-[[[(E)-3-(6-amino-3-pyridinyl)-1-hydroxyprop-2-enyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone
SMILESCC1(C)COCCN1C(=O)c1ccc(-c2cc(C(F)(F)F)c3oc(CNC(O)/C=C/c4ccc(N)nc4)cc3c2)nc1
InChIInChI=1S/C30H30F3N5O4/c1-29(2)17-41-10-9-38(29)28(40)19-5-6-24(35-15-19)20-11-21-12-22(42-27(21)23(13-20)30(31,32)33)16-37-26(39)8-4-18-3-7-25(34)36-14-18/h3-8,11-15,26,37,39H,9-10,16-17H2,1-2H3,(H2,34,36)/b8-4+
InChIKeySTJQWOSAKYNMGM-XBXARRHUSA-N
MW581.60 g/mol
LogP4.86
Rot. Bonds7

About [6-[2-[[[(E)-3-(6-amino-3-pyridinyl)-1-hydroxyprop-2-enyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone

[6-[2-[[[(E)-3-(6-amino-3-pyridinyl)-1-hydroxyprop-2-enyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone (PubChem CID 144770735) has the molecular formula C30H30F3N5O4 and a molecular weight of 581.60 g/mol. Its IUPAC name is [6-[2-[[[(E)-3-(6-amino-3-pyridinyl)-1-hydroxyprop-2-enyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[6-[2-[[[(E)-3-(6-amino-3-pyridinyl)-1-hydroxyprop-2-enyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone
PubChem CID144770735
Molecular FormulaC30H30F3N5O4
Molecular Weight581.60 g/mol
Exact Mass581.22
IUPAC Name[6-[2-[[[(E)-3-(6-amino-3-pyridinyl)-1-hydroxyprop-2-enyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone
SMILESCC1(C)COCCN1C(=O)c1ccc(-c2cc(C(F)(F)F)c3oc(CNC(O)/C=C/c4ccc(N)nc4)cc3c2)nc1
InChIInChI=1S/C30H30F3N5O4/c1-29(2)17-41-10-9-38(29)28(40)19-5-6-24(35-15-19)20-11-21-12-22(42-27(21)23(13-20)30(31,32)33)16-37-26(39)8-4-18-3-7-25(34)36-14-18/h3-8,11-15,26,37,39H,9-10,16-17H2,1-2H3,(H2,34,36)/b8-4+
InChIKeySTJQWOSAKYNMGM-XBXARRHUSA-N
XLogP4.86
TPSA126.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.60
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[2-[[[(E)-3-(6-amino-3-pyridinyl)-1-hydroxyprop-2-enyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone?
The IUPAC name of [6-[2-[[[(E)-3-(6-amino-3-pyridinyl)-1-hydroxyprop-2-enyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone (CID 144770735) is [6-[2-[[[(E)-3-(6-amino-3-pyridinyl)-1-hydroxyprop-2-enyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for [6-[2-[[[(E)-3-(6-amino-3-pyridinyl)-1-hydroxyprop-2-enyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for [6-[2-[[[(E)-3-(6-amino-3-pyridinyl)-1-hydroxyprop-2-enyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone is CC1(C)COCCN1C(=O)c1ccc(-c2cc(C(F)(F)F)c3oc(CNC(O)/C=C/c4ccc(N)nc4)cc3c2)nc1.
What is the InChIKey of [6-[2-[[[(E)-3-(6-amino-3-pyridinyl)-1-hydroxyprop-2-enyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone?
The InChIKey is STJQWOSAKYNMGM-XBXARRHUSA-N. The full InChI is InChI=1S/C30H30F3N5O4/c1-29(2)17-41-10-9-38(29)28(40)19-5-6-24(35-15-19)20-11-21-12-22(42-27(21)23(13-20)30(31,32)33)16-37-26(39)8-4-18-3-7-25(34)36-14-18/h3-8,11-15,26,37,39H,9-10,16-17H2,1-2H3,(H2,34,36)/b8-4+.
What are the key properties of [6-[2-[[[(E)-3-(6-amino-3-pyridinyl)-1-hydroxyprop-2-enyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone?
[6-[2-[[[(E)-3-(6-amino-3-pyridinyl)-1-hydroxyprop-2-enyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone has a molecular weight of 581.60 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[[[(E)-3-(6-amino-3-pyridinyl)-1-hydroxyprop-2-enyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 144770735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).