[4-fluoro-1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone

C27H28FN7O3S — CID 21050389

About [4-fluoro-1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone

[4-fluoro-1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 21050389) has the molecular formula C27H28FN7O3S and a molecular weight of 549.63 g/mol. Its IUPAC name is [4-fluoro-1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-fluoro-1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
• PubChem CID: 21050389
• Molecular Formula: C27H28FN7O3S
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.20
• IUPAC Name: [4-fluoro-1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
• SMILES: O=C(N1CCC(n2c(-c3ccccn3)nc3cccnc32)CC1)C1(F)CCN(Cc2csc([N+](=O)[O-])c2)CC1
• InChI: InChI=1S/C27H28FN7O3S/c28-27(8-14-32(15-9-27)17-19-16-23(35(37)38)39-18-19)26(36)33-12-6-20(7-13-33)34-24-22(5-3-11-30-24)31-25(34)21-4-1-2-10-29-21/h1-5,10-11,16,18,20H,6-9,12-15,17H2
• InChIKey: JBMGPBTVUUPHNY-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 110.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?

The IUPAC name of [4-fluoro-1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (CID 21050389) is [4-fluoro-1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [4-fluoro-1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?

The canonical SMILES for [4-fluoro-1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is O=C(N1CCC(n2c(-c3ccccn3)nc3cccnc32)CC1)C1(F)CCN(Cc2csc([N+](=O)[O-])c2)CC1.

What is the InChIKey of [4-fluoro-1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?

The InChIKey is JBMGPBTVUUPHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O3S/c28-27(8-14-32(15-9-27)17-19-16-23(35(37)38)39-18-19)26(36)33-12-6-20(7-13-33)34-24-22(5-3-11-30-24)31-25(34)21-4-1-2-10-29-21/h1-5,10-11,16,18,20H,6-9,12-15,17H2.

What are the key properties of [4-fluoro-1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?

[4-fluoro-1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 549.63 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-fluoro-1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 21050389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).