(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one

C34H29FN4O4 — CID 146697761

IUPAC(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one
SMILESNc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCOCC5)cn4)cc(-c4ccc(F)cc4)c3o2)cn1
InChIInChI=1S/C34H29FN4O4/c35-27-6-3-23(4-7-27)30-19-25(31-11-5-24(21-37-31)34(41)39-13-15-42-16-14-39)17-26-18-29(43-33(26)30)10-9-28(40)8-1-22-2-12-32(36)38-20-22/h1-8,11-12,17-21H,9-10,13-16H2,(H2,36,38)/b8-1+
InChIKeyQPZNYTKSBNRMNV-UNXLUWIOSA-N
MW576.63 g/mol
LogP5.97
Rot. Bonds8

About (E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one

(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one (PubChem CID 146697761) has the molecular formula C34H29FN4O4 and a molecular weight of 576.63 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one
PubChem CID146697761
Molecular FormulaC34H29FN4O4
Molecular Weight576.63 g/mol
Exact Mass576.22
IUPAC Name(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one
SMILESNc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCOCC5)cn4)cc(-c4ccc(F)cc4)c3o2)cn1
InChIInChI=1S/C34H29FN4O4/c35-27-6-3-23(4-7-27)30-19-25(31-11-5-24(21-37-31)34(41)39-13-15-42-16-14-39)17-26-18-29(43-33(26)30)10-9-28(40)8-1-22-2-12-32(36)38-20-22/h1-8,11-12,17-21H,9-10,13-16H2,(H2,36,38)/b8-1+
InChIKeyQPZNYTKSBNRMNV-UNXLUWIOSA-N
XLogP5.97
TPSA111.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.63
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

Padnarsertib
CID 117779453
3-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 11775489
4-{[6-(2-{2-[(2R)-methylpyrrolidinyl]ethyl}-1-benzofuran-5-yl)-3-pyridinyl]carbonyl}morpholine
CID 44374493
5-Benzofuran-2-yl-6-(6-morpholin-4-ylpyridin-3-ylethynyl)pyrimidin-4-ylamine
CID 44423534
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-[1-Azepanyl]ethyl}-1-benzofuran-5-yl)-3-pyridinyl]carbonyl}morpholine
CID 22274472
4-[(6-{2-[2-(1-Pyrrolidinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274481
4-[(6-{2-[2-(4-Morpholinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274699
(6-{2-[2-((2R,5R)-2,5-Dimethyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-yl}-pyridin-3-yl)-morpholin-4-yl-methanone
CID 44374695
(6-{2-[2-((2R,6S)-2,6-Dimethyl-piperidin-1-yl)-ethyl]-benzofuran-5-yl}-pyridin-3-yl)-morpholin-4-yl-methanone
CID 44374769
4-[5-[(3,5-dimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 52917635

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one?
The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one (CID 146697761) is (E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one.
What is the SMILES notation for (E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one?
The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one is Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCOCC5)cn4)cc(-c4ccc(F)cc4)c3o2)cn1.
What is the InChIKey of (E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one?
The InChIKey is QPZNYTKSBNRMNV-UNXLUWIOSA-N. The full InChI is InChI=1S/C34H29FN4O4/c35-27-6-3-23(4-7-27)30-19-25(31-11-5-24(21-37-31)34(41)39-13-15-42-16-14-39)17-26-18-29(43-33(26)30)10-9-28(40)8-1-22-2-12-32(36)38-20-22/h1-8,11-12,17-21H,9-10,13-16H2,(H2,36,38)/b8-1+.
What are the key properties of (E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one?
(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one has a molecular weight of 576.63 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one is sourced from PubChem (CID 146697761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).