(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

C28H21F6N5O4 — CID 86763917

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CC(O)(C(F)(F)F)C5)cn4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C28H21F6N5O4/c29-27(30,31)20-9-17(21-4-3-16(11-36-21)25(41)39-13-26(42,14-39)28(32,33)34)7-18-8-19(43-24(18)20)12-38-23(40)6-2-15-1-5-22(35)37-10-15/h1-11,42H,12-14H2,(H2,35,37)(H,38,40)/b6-2+
InChIKeyJCRZRCNPFKKLAM-QHHAFSJGSA-N
MW605.50 g/mol
LogP4.57
Rot. Bonds6

About (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86763917) has the molecular formula C28H21F6N5O4 and a molecular weight of 605.50 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID86763917
Molecular FormulaC28H21F6N5O4
Molecular Weight605.50 g/mol
Exact Mass605.15
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CC(O)(C(F)(F)F)C5)cn4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C28H21F6N5O4/c29-27(30,31)20-9-17(21-4-3-16(11-36-21)25(41)39-13-26(42,14-39)28(32,33)34)7-18-8-19(43-24(18)20)12-38-23(40)6-2-15-1-5-22(35)37-10-15/h1-11,42H,12-14H2,(H2,35,37)(H,38,40)/b6-2+
InChIKeyJCRZRCNPFKKLAM-QHHAFSJGSA-N
XLogP4.57
TPSA134.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.50
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86763917) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CC(O)(C(F)(F)F)C5)cn4)cc(C(F)(F)F)c3o2)cn1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is JCRZRCNPFKKLAM-QHHAFSJGSA-N. The full InChI is InChI=1S/C28H21F6N5O4/c29-27(30,31)20-9-17(21-4-3-16(11-36-21)25(41)39-13-26(42,14-39)28(32,33)34)7-18-8-19(43-24(18)20)12-38-23(40)6-2-15-1-5-22(35)37-10-15/h1-11,42H,12-14H2,(H2,35,37)(H,38,40)/b6-2+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 605.50 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86763917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).