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

C35H39FN6O2 — CID 126644543

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

2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (PubChem CID 126644543) has the molecular formula C35H39FN6O2 and a molecular weight of 594.74 g/mol. Its IUPAC name is 2-amino-5-(6-fluoro-3-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-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
• PubChem CID: 126644543
• Molecular Formula: C35H39FN6O2
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.31
• IUPAC Name: 2-amino-5-(6-fluoro-3-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(-c5ccc(F)nc5)cnc4N)cc3)cc2)CC1
• InChI: InChI=1S/C35H39FN6O2/c1-41-15-17-42(18-16-41)22-24-5-9-26(10-6-24)27-11-7-25(8-12-27)23-44-32-4-2-3-31(32)40-35(43)30-19-29(21-39-34(30)37)28-13-14-33(36)38-20-28/h5-14,19-21,31-32H,2-4,15-18,22-23H2,1H3,(H2,37,39)(H,40,43)/t31-,32-/m0/s1
• InChIKey: KXVNEWYRVZSLOO-ACHIHNKUSA-N
• XLogP: 5.15
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	5.15
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-(6-fluoro-3-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-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (CID 126644543) is 2-amino-5-(6-fluoro-3-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-(6-fluoro-3-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-(6-fluoro-3-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(-c5ccc(F)nc5)cnc4N)cc3)cc2)CC1.

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

The InChIKey is KXVNEWYRVZSLOO-ACHIHNKUSA-N. The full InChI is InChI=1S/C35H39FN6O2/c1-41-15-17-42(18-16-41)22-24-5-9-26(10-6-24)27-11-7-25(8-12-27)23-44-32-4-2-3-31(32)40-35(43)30-19-29(21-39-34(30)37)28-13-14-33(36)38-20-28/h5-14,19-21,31-32H,2-4,15-18,22-23H2,1H3,(H2,37,39)(H,40,43)/t31-,32-/m0/s1.

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

2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide has a molecular weight of 594.74 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).