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

C28H22F4N4O3 — CID 86763798

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CC(F)C5)cc4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C28H22F4N4O3/c29-21-14-36(15-21)27(38)18-5-3-17(4-6-18)19-9-20-10-22(39-26(20)23(11-19)28(30,31)32)13-35-25(37)8-2-16-1-7-24(33)34-12-16/h1-12,21H,13-15H2,(H2,33,34)(H,35,37)/b8-2+
InChIKeyZCWNCUKRUKHSHM-KRXBUXKQSA-N
MW538.50 g/mol
LogP5.22
Rot. Bonds6

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86763798) has the molecular formula C28H22F4N4O3 and a molecular weight of 538.50 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID86763798
Molecular FormulaC28H22F4N4O3
Molecular Weight538.50 g/mol
Exact Mass538.16
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CC(F)C5)cc4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C28H22F4N4O3/c29-21-14-36(15-21)27(38)18-5-3-17(4-6-18)19-9-20-10-22(39-26(20)23(11-19)28(30,31)32)13-35-25(37)8-2-16-1-7-24(33)34-12-16/h1-12,21H,13-15H2,(H2,33,34)(H,35,37)/b8-2+
InChIKeyZCWNCUKRUKHSHM-KRXBUXKQSA-N
XLogP5.22
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86763798) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CC(F)C5)cc4)cc(C(F)(F)F)c3o2)cn1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is ZCWNCUKRUKHSHM-KRXBUXKQSA-N. The full InChI is InChI=1S/C28H22F4N4O3/c29-21-14-36(15-21)27(38)18-5-3-17(4-6-18)19-9-20-10-22(39-26(20)23(11-19)28(30,31)32)13-35-25(37)8-2-16-1-7-24(33)34-12-16/h1-12,21H,13-15H2,(H2,33,34)(H,35,37)/b8-2+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 538.50 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86763798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).