(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)thiophen-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one

C29H24F5N3O3S — CID 147136638

IUPAC(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)thiophen-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one
SMILESNc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)s4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C29H24F5N3O3S/c30-28(31)9-11-37(12-10-28)27(39)24-7-6-23(41-24)18-13-19-14-21(40-26(19)22(15-18)29(32,33)34)5-4-20(38)3-1-17-2-8-25(35)36-16-17/h1-3,6-8,13-16H,4-5,9-12H2,(H2,35,36)/b3-1+
InChIKeyBRHGOSYVASYVEJ-HNQUOIGGSA-N
MW589.59 g/mol
LogP7.24
Rot. Bonds7

About (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)thiophen-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one

(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)thiophen-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one (PubChem CID 147136638) has the molecular formula C29H24F5N3O3S and a molecular weight of 589.59 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)thiophen-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)thiophen-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one
PubChem CID147136638
Molecular FormulaC29H24F5N3O3S
Molecular Weight589.59 g/mol
Exact Mass589.15
IUPAC Name(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)thiophen-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one
SMILESNc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)s4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C29H24F5N3O3S/c30-28(31)9-11-37(12-10-28)27(39)24-7-6-23(41-24)18-13-19-14-21(40-26(19)22(15-18)29(32,33)34)5-4-20(38)3-1-17-2-8-25(35)36-16-17/h1-3,6-8,13-16H,4-5,9-12H2,(H2,35,36)/b3-1+
InChIKeyBRHGOSYVASYVEJ-HNQUOIGGSA-N
XLogP7.24
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.59
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)thiophen-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one?
The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)thiophen-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one (CID 147136638) is (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)thiophen-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one.
What is the SMILES notation for (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)thiophen-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one?
The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)thiophen-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one is Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)s4)cc(C(F)(F)F)c3o2)cn1.
What is the InChIKey of (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)thiophen-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one?
The InChIKey is BRHGOSYVASYVEJ-HNQUOIGGSA-N. The full InChI is InChI=1S/C29H24F5N3O3S/c30-28(31)9-11-37(12-10-28)27(39)24-7-6-23(41-24)18-13-19-14-21(40-26(19)22(15-18)29(32,33)34)5-4-20(38)3-1-17-2-8-25(35)36-16-17/h1-3,6-8,13-16H,4-5,9-12H2,(H2,35,36)/b3-1+.
What are the key properties of (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)thiophen-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one?
(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)thiophen-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one has a molecular weight of 589.59 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)thiophen-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one is sourced from PubChem (CID 147136638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).