2-amino-5-(2,6-difluoro-4-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide

C35H38F2N6O2 — CID 126644306

About 2-amino-5-(2,6-difluoro-4-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide

2-amino-5-(2,6-difluoro-4-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (PubChem CID 126644306) has the molecular formula C35H38F2N6O2 and a molecular weight of 612.73 g/mol. Its IUPAC name is 2-amino-5-(2,6-difluoro-4-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-5-(2,6-difluoro-4-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
• PubChem CID: 126644306
• Molecular Formula: C35H38F2N6O2
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.30
• IUPAC Name: 2-amino-5-(2,6-difluoro-4-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cc(F)nc(F)c5)cnc4N)cc3)cc2)CC1
• InChI: InChI=1S/C35H38F2N6O2/c1-42-13-15-43(16-14-42)21-23-5-9-25(10-6-23)26-11-7-24(8-12-26)22-45-31-4-2-3-30(31)40-35(44)29-17-28(20-39-34(29)38)27-18-32(36)41-33(37)19-27/h5-12,17-20,30-31H,2-4,13-16,21-22H2,1H3,(H2,38,39)(H,40,44)/t30-,31-/m0/s1
• InChIKey: VHNZSVALKVSTLO-CONSDPRKSA-N
• XLogP: 5.29
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2,6-difluoro-4-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?

The IUPAC name of 2-amino-5-(2,6-difluoro-4-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (CID 126644306) is 2-amino-5-(2,6-difluoro-4-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-5-(2,6-difluoro-4-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?

The canonical SMILES for 2-amino-5-(2,6-difluoro-4-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cc(F)nc(F)c5)cnc4N)cc3)cc2)CC1.

What is the InChIKey of 2-amino-5-(2,6-difluoro-4-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?

The InChIKey is VHNZSVALKVSTLO-CONSDPRKSA-N. The full InChI is InChI=1S/C35H38F2N6O2/c1-42-13-15-43(16-14-42)21-23-5-9-25(10-6-23)26-11-7-24(8-12-26)22-45-31-4-2-3-30(31)40-35(44)29-17-28(20-39-34(29)38)27-18-32(36)41-33(37)19-27/h5-12,17-20,30-31H,2-4,13-16,21-22H2,1H3,(H2,38,39)(H,40,44)/t30-,31-/m0/s1.

What are the key properties of 2-amino-5-(2,6-difluoro-4-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?

2-amino-5-(2,6-difluoro-4-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide has a molecular weight of 612.73 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(2,6-difluoro-4-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).