(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

C30H28F3N5O4 — CID 86763576

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESCC1(O)CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CNC(=O)/C=C/c5ccc(N)nc5)cc4c3)nc2)CC1
InChIInChI=1S/C30H28F3N5O4/c1-29(41)8-10-38(11-9-29)28(40)19-4-5-24(35-16-19)20-12-21-13-22(42-27(21)23(14-20)30(31,32)33)17-37-26(39)7-3-18-2-6-25(34)36-15-18/h2-7,12-16,41H,8-11,17H2,1H3,(H2,34,36)(H,37,39)/b7-3+
InChIKeyGTWKORBHMQIUEB-XVNBXDOJSA-N
MW579.58 g/mol
LogP4.81
Rot. Bonds6

About (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86763576) has the molecular formula C30H28F3N5O4 and a molecular weight of 579.58 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-hydroxy-4-methylpiperidine-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-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID86763576
Molecular FormulaC30H28F3N5O4
Molecular Weight579.58 g/mol
Exact Mass579.21
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESCC1(O)CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CNC(=O)/C=C/c5ccc(N)nc5)cc4c3)nc2)CC1
InChIInChI=1S/C30H28F3N5O4/c1-29(41)8-10-38(11-9-29)28(40)19-4-5-24(35-16-19)20-12-21-13-22(42-27(21)23(14-20)30(31,32)33)17-37-26(39)7-3-18-2-6-25(34)36-15-18/h2-7,12-16,41H,8-11,17H2,1H3,(H2,34,36)(H,37,39)/b7-3+
InChIKeyGTWKORBHMQIUEB-XVNBXDOJSA-N
XLogP4.81
TPSA134.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.58
LogP ≤ 54.81
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-(4-hydroxy-4-methylpiperidine-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-(4-hydroxy-4-methylpiperidine-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-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86763576) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-hydroxy-4-methylpiperidine-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-(4-hydroxy-4-methylpiperidine-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-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is CC1(O)CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CNC(=O)/C=C/c5ccc(N)nc5)cc4c3)nc2)CC1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is GTWKORBHMQIUEB-XVNBXDOJSA-N. The full InChI is InChI=1S/C30H28F3N5O4/c1-29(41)8-10-38(11-9-29)28(40)19-4-5-24(35-16-19)20-12-21-13-22(42-27(21)23(14-20)30(31,32)33)17-37-26(39)7-3-18-2-6-25(34)36-15-18/h2-7,12-16,41H,8-11,17H2,1H3,(H2,34,36)(H,37,39)/b7-3+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 579.58 g/mol, XLogP of 4.81, 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-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86763576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).