(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one

C35H29F2N3O3 — CID 157346817

IUPAC(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one
SMILESO=C(/C=C/c1cccnc1)CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccncc3)c2o1
InChIInChI=1S/C35H29F2N3O3/c36-35(37)13-18-40(19-14-35)34(42)27-6-4-25(5-7-27)28-20-29-21-31(10-9-30(41)8-3-24-2-1-15-39-23-24)43-33(29)32(22-28)26-11-16-38-17-12-26/h1-8,11-12,15-17,20-23H,9-10,13-14,18-19H2/b8-3+
InChIKeyUHYZAMCXPVVYOP-FPYGCLRLSA-N
MW577.63 g/mol
LogP7.64
Rot. Bonds8

About (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one

(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one (PubChem CID 157346817) has the molecular formula C35H29F2N3O3 and a molecular weight of 577.63 g/mol. Its IUPAC name is (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one
PubChem CID157346817
Molecular FormulaC35H29F2N3O3
Molecular Weight577.63 g/mol
Exact Mass577.22
IUPAC Name(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one
SMILESO=C(/C=C/c1cccnc1)CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccncc3)c2o1
InChIInChI=1S/C35H29F2N3O3/c36-35(37)13-18-40(19-14-35)34(42)27-6-4-25(5-7-27)28-20-29-21-31(10-9-30(41)8-3-24-2-1-15-39-23-24)43-33(29)32(22-28)26-11-16-38-17-12-26/h1-8,11-12,15-17,20-23H,9-10,13-14,18-19H2/b8-3+
InChIKeyUHYZAMCXPVVYOP-FPYGCLRLSA-N
XLogP7.64
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.63
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

Padnarsertib
CID 117779453
4-[(6-{2-[2-(4-Methyl-1-piperidinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274462
4-[(6-{2-[2-(1-Piperidinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274469
4-[(6-{2-[2-(4-Morpholinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274699
(6-{2-[2-((2R,6S)-2,6-Dimethyl-piperidin-1-yl)-ethyl]-benzofuran-5-yl}-pyridin-3-yl)-morpholin-4-yl-methanone
CID 44374769
2,2,2-trifluoro-1-[4-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone
CID 59604449
1-(Dibenzo[b,d]furan-2-ylmethyl)-6-(2,4-dimethoxypyridin-3-yl)piperidin-2-one
CID 69085151
1-(Dibenzo[b,d]furan-2-ylmethyl)-6-(3,5-dimethoxypyridin-4-yl)piperidin-2-one
CID 69082967
US10087191, Example 90
CID 124148331
5-Dibenzofuran-2-yl-1-(2,6-difluoro-benzyl)-6-methyl-3-{2-[methyl-(2-pyridin-2-yl-ethyl)-amino]-ethyl}-1H-pyrimidine-2,4-dione
CID 11467328
1-[1-[2-[5-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]-1-benzofuran-5-carbonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 44279795
N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]dibenzofuran-3-carboxamide
CID 134142008

Frequently Asked Questions

What is the IUPAC name of (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one?
The IUPAC name of (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one (CID 157346817) is (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one.
What is the SMILES notation for (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one?
The canonical SMILES for (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one is O=C(/C=C/c1cccnc1)CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccncc3)c2o1.
What is the InChIKey of (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one?
The InChIKey is UHYZAMCXPVVYOP-FPYGCLRLSA-N. The full InChI is InChI=1S/C35H29F2N3O3/c36-35(37)13-18-40(19-14-35)34(42)27-6-4-25(5-7-27)28-20-29-21-31(10-9-30(41)8-3-24-2-1-15-39-23-24)43-33(29)32(22-28)26-11-16-38-17-12-26/h1-8,11-12,15-17,20-23H,9-10,13-14,18-19H2/b8-3+.
What are the key properties of (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one?
(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one has a molecular weight of 577.63 g/mol, XLogP of 7.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one is sourced from PubChem (CID 157346817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).