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

C29H24F5N5O3 — CID 86763568

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3c(C(F)(F)F)cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc3o2)cn1
InChIInChI=1S/C29H24F5N5O3/c30-28(31)7-9-39(10-8-28)27(41)18-3-4-23(36-15-18)19-11-22(29(32,33)34)21-13-20(42-24(21)12-19)16-38-26(40)6-2-17-1-5-25(35)37-14-17/h1-6,11-15H,7-10,16H2,(H2,35,37)(H,38,40)/b6-2+
InChIKeyZXXOBOAQPFTBQZ-QHHAFSJGSA-N
MW585.53 g/mol
LogP5.69
Rot. Bonds6

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

(E)-3-(6-amino-3-pyridinyl)-N-[[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86763568) has the molecular formula C29H24F5N5O3 and a molecular weight of 585.53 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)-N-[[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID86763568
Molecular FormulaC29H24F5N5O3
Molecular Weight585.53 g/mol
Exact Mass585.18
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3c(C(F)(F)F)cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc3o2)cn1
InChIInChI=1S/C29H24F5N5O3/c30-28(31)7-9-39(10-8-28)27(41)18-3-4-23(36-15-18)19-11-22(29(32,33)34)21-13-20(42-24(21)12-19)16-38-26(40)6-2-17-1-5-25(35)37-14-17/h1-6,11-15H,7-10,16H2,(H2,35,37)(H,38,40)/b6-2+
InChIKeyZXXOBOAQPFTBQZ-QHHAFSJGSA-N
XLogP5.69
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.53
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(6-amino-3-pyridinyl)-N-[[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-(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-[[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86763568) is (E)-3-(6-amino-3-pyridinyl)-N-[[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3c(C(F)(F)F)cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc3o2)cn1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is ZXXOBOAQPFTBQZ-QHHAFSJGSA-N. The full InChI is InChI=1S/C29H24F5N5O3/c30-28(31)7-9-39(10-8-28)27(41)18-3-4-23(36-15-18)19-11-22(29(32,33)34)21-13-20(42-24(21)12-19)16-38-26(40)6-2-17-1-5-25(35)37-14-17/h1-6,11-15H,7-10,16H2,(H2,35,37)(H,38,40)/b6-2+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 585.53 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-3-pyridinyl)-N-[[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86763568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).