3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methyl]prop-2-enamide

C30H25F2N7O4 — CID 123710684

IUPAC3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4nnco4)c3o2)cn1
InChIInChI=1S/C30H25F2N7O4/c31-30(32)7-9-39(10-8-30)29(41)19-3-4-24(34-15-19)20-11-21-12-22(43-27(21)23(13-20)28-38-37-17-42-28)16-36-26(40)6-2-18-1-5-25(33)35-14-18/h1-6,11-15,17H,7-10,16H2,(H2,33,35)(H,36,40)
InChIKeyAHWJBPZFTSWYLK-UHFFFAOYSA-N
MW585.57 g/mol
LogP4.72
Rot. Bonds7

About 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methyl]prop-2-enamide

3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123710684) has the molecular formula C30H25F2N7O4 and a molecular weight of 585.57 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID123710684
Molecular FormulaC30H25F2N7O4
Molecular Weight585.57 g/mol
Exact Mass585.19
IUPAC Name3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4nnco4)c3o2)cn1
InChIInChI=1S/C30H25F2N7O4/c31-30(32)7-9-39(10-8-30)29(41)19-3-4-24(34-15-19)20-11-21-12-22(43-27(21)23(13-20)28-38-37-17-42-28)16-36-26(40)6-2-18-1-5-25(33)35-14-18/h1-6,11-15,17H,7-10,16H2,(H2,33,35)(H,36,40)
InChIKeyAHWJBPZFTSWYLK-UHFFFAOYSA-N
XLogP4.72
TPSA153.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.57
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123710684) is 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4nnco4)c3o2)cn1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is AHWJBPZFTSWYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N7O4/c31-30(32)7-9-39(10-8-30)29(41)19-3-4-24(34-15-19)20-11-21-12-22(43-27(21)23(13-20)28-38-37-17-42-28)16-36-26(40)6-2-18-1-5-25(33)35-14-18/h1-6,11-15,17H,7-10,16H2,(H2,33,35)(H,36,40).
What are the key properties of 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 585.57 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123710684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).