3-(6-butan-2-yl-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide

C30H29ClF2N4O3 — CID 123257441

About 3-(6-butan-2-yl-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide

3-(6-butan-2-yl-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123257441) has the molecular formula C30H29ClF2N4O3 and a molecular weight of 567.04 g/mol. Its IUPAC name is 3-(6-butan-2-yl-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-butan-2-yl-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 123257441
• Molecular Formula: C30H29ClF2N4O3
• Molecular Weight: 567.04 g/mol
• Exact Mass: 566.19
• IUPAC Name: 3-(6-butan-2-yl-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: CCC(C)c1ccc(C=CC(=O)NCC2Cc3cc(-c4ccc(C(=O)N5CC(F)(F)C5)cn4)cc(Cl)c3O2)cn1
• InChI: InChI=1S/C30H29ClF2N4O3/c1-3-18(2)25-7-4-19(13-34-25)5-9-27(38)36-15-23-11-22-10-21(12-24(31)28(22)40-23)26-8-6-20(14-35-26)29(39)37-16-30(32,33)17-37/h4-10,12-14,18,23H,3,11,15-17H2,1-2H3,(H,36,38)
• InChIKey: ITDUZHAKRMTBCF-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.04
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-butan-2-yl-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(6-butan-2-yl-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123257441) is 3-(6-butan-2-yl-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for 3-(6-butan-2-yl-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The canonical SMILES for 3-(6-butan-2-yl-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is CCC(C)c1ccc(C=CC(=O)NCC2Cc3cc(-c4ccc(C(=O)N5CC(F)(F)C5)cn4)cc(Cl)c3O2)cn1.

What is the InChIKey of 3-(6-butan-2-yl-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The InChIKey is ITDUZHAKRMTBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N4O3/c1-3-18(2)25-7-4-19(13-34-25)5-9-27(38)36-15-23-11-22-10-21(12-24(31)28(22)40-23)26-8-6-20(14-35-26)29(39)37-16-30(32,33)17-37/h4-10,12-14,18,23H,3,11,15-17H2,1-2H3,(H,36,38).

What are the key properties of 3-(6-butan-2-yl-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

3-(6-butan-2-yl-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 567.04 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-butan-2-yl-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123257441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).