(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1H-indol-2-yl]pent-1-en-3-one

C30H29F2N5O2 — CID 158527887

About (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1H-indol-2-yl]pent-1-en-3-one

(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1H-indol-2-yl]pent-1-en-3-one (PubChem CID 158527887) has the molecular formula C30H29F2N5O2 and a molecular weight of 529.59 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1H-indol-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)-2-pyridinyl]-7-methyl-1H-indol-2-yl]pent-1-en-3-one
• PubChem CID: 158527887
• Molecular Formula: C30H29F2N5O2
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.23
• IUPAC Name: (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1H-indol-2-yl]pent-1-en-3-one
• SMILES: Cc1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)[nH]c12
• InChI: InChI=1S/C30H29F2N5O2/c1-19-14-22(26-8-4-21(18-34-26)29(39)37-12-10-30(31,32)11-13-37)15-23-16-24(36-28(19)23)5-7-25(38)6-2-20-3-9-27(33)35-17-20/h2-4,6,8-9,14-18,36H,5,7,10-13H2,1H3,(H2,33,35)/b6-2+
• InChIKey: GTXMBWPNYKMDOZ-QHHAFSJGSA-N
• XLogP: 5.60
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
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 (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1H-indol-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)-2-pyridinyl]-7-methyl-1H-indol-2-yl]pent-1-en-3-one (CID 158527887) is (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1H-indol-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)-2-pyridinyl]-7-methyl-1H-indol-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)-2-pyridinyl]-7-methyl-1H-indol-2-yl]pent-1-en-3-one is Cc1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)[nH]c12.

What is the InChIKey of (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1H-indol-2-yl]pent-1-en-3-one?

The InChIKey is GTXMBWPNYKMDOZ-QHHAFSJGSA-N. The full InChI is InChI=1S/C30H29F2N5O2/c1-19-14-22(26-8-4-21(18-34-26)29(39)37-12-10-30(31,32)11-13-37)15-23-16-24(36-28(19)23)5-7-25(38)6-2-20-3-9-27(33)35-17-20/h2-4,6,8-9,14-18,36H,5,7,10-13H2,1H3,(H2,33,35)/b6-2+.

What are the key properties of (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1H-indol-2-yl]pent-1-en-3-one?

(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-methyl-1H-indol-2-yl]pent-1-en-3-one has a molecular weight of 529.59 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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)-2-pyridinyl]-7-methyl-1H-indol-2-yl]pent-1-en-3-one is sourced from PubChem (CID 158527887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).