(1-iodo-2-methylpropan-2-yl) (2S)-4-[[6-[[6-(3-fluorophenyl)pyridine-3-carbonyl]-methylamino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate

C29H33FIN5O3 — CID 143600552

About (1-iodo-2-methylpropan-2-yl) (2S)-4-[[6-[[6-(3-fluorophenyl)pyridine-3-carbonyl]-methylamino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate

(1-iodo-2-methylpropan-2-yl) (2S)-4-[[6-[[6-(3-fluorophenyl)pyridine-3-carbonyl]-methylamino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 143600552) has the molecular formula C29H33FIN5O3 and a molecular weight of 645.52 g/mol. Its IUPAC name is (1-iodo-2-methylpropan-2-yl) (2S)-4-[[6-[[6-(3-fluorophenyl)pyridine-3-carbonyl]-methylamino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: (1-iodo-2-methylpropan-2-yl) (2S)-4-[[6-[[6-(3-fluorophenyl)pyridine-3-carbonyl]-methylamino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 143600552
• Molecular Formula: C29H33FIN5O3
• Molecular Weight: 645.52 g/mol
• Exact Mass: 645.16
• IUPAC Name: (1-iodo-2-methylpropan-2-yl) (2S)-4-[[6-[[6-(3-fluorophenyl)pyridine-3-carbonyl]-methylamino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate
• SMILES: C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4cccc(F)c4)nc3)nc2)CCN1C(=O)OC(C)(C)CI
• InChI: InChI=1S/C29H33FIN5O3/c1-20-17-35(12-13-36(20)28(38)39-29(2,3)19-31)18-21-8-11-26(33-15-21)34(4)27(37)23-9-10-25(32-16-23)22-6-5-7-24(30)14-22/h5-11,14-16,20H,12-13,17-19H2,1-4H3/t20-/m0/s1
• InChIKey: KNNUXWKQOXUMRH-FQEVSTJZSA-N
• XLogP: 5.42
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.52
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-iodo-2-methylpropan-2-yl) (2S)-4-[[6-[[6-(3-fluorophenyl)pyridine-3-carbonyl]-methylamino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of (1-iodo-2-methylpropan-2-yl) (2S)-4-[[6-[[6-(3-fluorophenyl)pyridine-3-carbonyl]-methylamino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate (CID 143600552) is (1-iodo-2-methylpropan-2-yl) (2S)-4-[[6-[[6-(3-fluorophenyl)pyridine-3-carbonyl]-methylamino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for (1-iodo-2-methylpropan-2-yl) (2S)-4-[[6-[[6-(3-fluorophenyl)pyridine-3-carbonyl]-methylamino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for (1-iodo-2-methylpropan-2-yl) (2S)-4-[[6-[[6-(3-fluorophenyl)pyridine-3-carbonyl]-methylamino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4cccc(F)c4)nc3)nc2)CCN1C(=O)OC(C)(C)CI.

What is the InChIKey of (1-iodo-2-methylpropan-2-yl) (2S)-4-[[6-[[6-(3-fluorophenyl)pyridine-3-carbonyl]-methylamino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate?

The InChIKey is KNNUXWKQOXUMRH-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H33FIN5O3/c1-20-17-35(12-13-36(20)28(38)39-29(2,3)19-31)18-21-8-11-26(33-15-21)34(4)27(37)23-9-10-25(32-16-23)22-6-5-7-24(30)14-22/h5-11,14-16,20H,12-13,17-19H2,1-4H3/t20-/m0/s1.

What are the key properties of (1-iodo-2-methylpropan-2-yl) (2S)-4-[[6-[[6-(3-fluorophenyl)pyridine-3-carbonyl]-methylamino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate?

(1-iodo-2-methylpropan-2-yl) (2S)-4-[[6-[[6-(3-fluorophenyl)pyridine-3-carbonyl]-methylamino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 645.52 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-iodo-2-methylpropan-2-yl) (2S)-4-[[6-[[6-(3-fluorophenyl)pyridine-3-carbonyl]-methylamino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 143600552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).