(E)-3-fluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3-prop-2-ynylhex-4-en-1-one

C32H34FN7O2 — CID 163966073

About (E)-3-fluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3-prop-2-ynylhex-4-en-1-one

(E)-3-fluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3-prop-2-ynylhex-4-en-1-one (PubChem CID 163966073) has the molecular formula C32H34FN7O2 and a molecular weight of 567.67 g/mol. Its IUPAC name is (E)-3-fluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3-prop-2-ynylhex-4-en-1-one.

Molecular Properties

• Compound Name: (E)-3-fluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3-prop-2-ynylhex-4-en-1-one
• PubChem CID: 163966073
• Molecular Formula: C32H34FN7O2
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.28
• IUPAC Name: (E)-3-fluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3-prop-2-ynylhex-4-en-1-one
• SMILES: C#CCC(F)(/C=C/C)CC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cccnc5OC)cc4[nH]3)c2)CC1
• InChI: InChI=1S/C32H34FN7O2/c1-4-11-32(33,12-5-2)21-29(41)40-17-15-39(16-18-40)22-23-10-14-34-28(19-23)38-31-36-26-9-8-24(20-27(26)37-31)25-7-6-13-35-30(25)42-3/h1,5-10,12-14,19-20H,11,15-18,21-22H2,2-3H3,(H2,34,36,37,38)/b12-5+
• InChIKey: SLWTWXAGINRZRE-LFYBBSHMSA-N
• XLogP: 5.11
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3-prop-2-ynylhex-4-en-1-one?

The IUPAC name of (E)-3-fluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3-prop-2-ynylhex-4-en-1-one (CID 163966073) is (E)-3-fluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3-prop-2-ynylhex-4-en-1-one.

What is the SMILES notation for (E)-3-fluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3-prop-2-ynylhex-4-en-1-one?

The canonical SMILES for (E)-3-fluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3-prop-2-ynylhex-4-en-1-one is C#CCC(F)(/C=C/C)CC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cccnc5OC)cc4[nH]3)c2)CC1.

What is the InChIKey of (E)-3-fluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3-prop-2-ynylhex-4-en-1-one?

The InChIKey is SLWTWXAGINRZRE-LFYBBSHMSA-N. The full InChI is InChI=1S/C32H34FN7O2/c1-4-11-32(33,12-5-2)21-29(41)40-17-15-39(16-18-40)22-23-10-14-34-28(19-23)38-31-36-26-9-8-24(20-27(26)37-31)25-7-6-13-35-30(25)42-3/h1,5-10,12-14,19-20H,11,15-18,21-22H2,2-3H3,(H2,34,36,37,38)/b12-5+.

What are the key properties of (E)-3-fluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3-prop-2-ynylhex-4-en-1-one?

(E)-3-fluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3-prop-2-ynylhex-4-en-1-one has a molecular weight of 567.67 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-fluoro-1-[4-[[2-[[6-(2-methoxy-3-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3-prop-2-ynylhex-4-en-1-one is sourced from PubChem (CID 163966073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).