3-[difluoro(phosphanyl)methyl]-N-[1-(imidazo[1,2-a]pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]-5-[(4-methylpiperazin-1-yl)methyl]benzamide

C30H31F2N6O2P — CID 165142542

About 3-[difluoro(phosphanyl)methyl]-N-[1-(imidazo[1,2-a]pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]-5-[(4-methylpiperazin-1-yl)methyl]benzamide

3-[difluoro(phosphanyl)methyl]-N-[1-(imidazo[1,2-a]pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]-5-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 165142542) has the molecular formula C30H31F2N6O2P and a molecular weight of 576.59 g/mol. Its IUPAC name is 3-[difluoro(phosphanyl)methyl]-N-[1-(imidazo[1,2-a]pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]-5-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[difluoro(phosphanyl)methyl]-N-[1-(imidazo[1,2-a]pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]-5-[(4-methylpiperazin-1-yl)methyl]benzamide
• PubChem CID: 165142542
• Molecular Formula: C30H31F2N6O2P
• Molecular Weight: 576.59 g/mol
• Exact Mass: 576.22
• IUPAC Name: 3-[difluoro(phosphanyl)methyl]-N-[1-(imidazo[1,2-a]pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]-5-[(4-methylpiperazin-1-yl)methyl]benzamide
• SMILES: CN1CCN(Cc2cc(C(=O)Nc3ccc4c(c3)N(C(=O)c3cnc5ccccn35)CC4)cc(C(F)(F)P)c2)CC1
• InChI: InChI=1S/C30H31F2N6O2P/c1-35-10-12-36(13-11-35)19-20-14-22(16-23(15-20)30(31,32)41)28(39)34-24-6-5-21-7-9-38(25(21)17-24)29(40)26-18-33-27-4-2-3-8-37(26)27/h2-6,8,14-18H,7,9-13,19,41H2,1H3,(H,34,39)
• InChIKey: UCYVGERAAKNTGN-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 73.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.59
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(phosphanyl)methyl]-N-[1-(imidazo[1,2-a]pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]-5-[(4-methylpiperazin-1-yl)methyl]benzamide?

The IUPAC name of 3-[difluoro(phosphanyl)methyl]-N-[1-(imidazo[1,2-a]pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]-5-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 165142542) is 3-[difluoro(phosphanyl)methyl]-N-[1-(imidazo[1,2-a]pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]-5-[(4-methylpiperazin-1-yl)methyl]benzamide.

What is the SMILES notation for 3-[difluoro(phosphanyl)methyl]-N-[1-(imidazo[1,2-a]pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]-5-[(4-methylpiperazin-1-yl)methyl]benzamide?

The canonical SMILES for 3-[difluoro(phosphanyl)methyl]-N-[1-(imidazo[1,2-a]pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]-5-[(4-methylpiperazin-1-yl)methyl]benzamide is CN1CCN(Cc2cc(C(=O)Nc3ccc4c(c3)N(C(=O)c3cnc5ccccn35)CC4)cc(C(F)(F)P)c2)CC1.

What is the InChIKey of 3-[difluoro(phosphanyl)methyl]-N-[1-(imidazo[1,2-a]pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]-5-[(4-methylpiperazin-1-yl)methyl]benzamide?

The InChIKey is UCYVGERAAKNTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N6O2P/c1-35-10-12-36(13-11-35)19-20-14-22(16-23(15-20)30(31,32)41)28(39)34-24-6-5-21-7-9-38(25(21)17-24)29(40)26-18-33-27-4-2-3-8-37(26)27/h2-6,8,14-18H,7,9-13,19,41H2,1H3,(H,34,39).

What are the key properties of 3-[difluoro(phosphanyl)methyl]-N-[1-(imidazo[1,2-a]pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]-5-[(4-methylpiperazin-1-yl)methyl]benzamide?

3-[difluoro(phosphanyl)methyl]-N-[1-(imidazo[1,2-a]pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]-5-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 576.59 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[difluoro(phosphanyl)methyl]-N-[1-(imidazo[1,2-a]pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]-5-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 165142542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).