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

C36H39F2N5O2 — CID 126644344

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

2-amino-5-(3,4-difluorophenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (PubChem CID 126644344) has the molecular formula C36H39F2N5O2 and a molecular weight of 611.74 g/mol. Its IUPAC name is 2-amino-5-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
• PubChem CID: 126644344
• Molecular Formula: C36H39F2N5O2
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.31
• IUPAC Name: 2-amino-5-(3,4-difluorophenyl)-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)c(F)c5)cnc4N)cc3)cc2)CC1
• InChI: InChI=1S/C36H39F2N5O2/c1-42-15-17-43(18-16-42)22-24-5-9-26(10-6-24)27-11-7-25(8-12-27)23-45-34-4-2-3-33(34)41-36(44)30-19-29(21-40-35(30)39)28-13-14-31(37)32(38)20-28/h5-14,19-21,33-34H,2-4,15-18,22-23H2,1H3,(H2,39,40)(H,41,44)/t33-,34-/m0/s1
• InChIKey: XTQAULDXBNXCIQ-HEVIKAOCSA-N
• XLogP: 5.89
• TPSA: 83.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (CID 126644344) is 2-amino-5-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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)c(F)c5)cnc4N)cc3)cc2)CC1.

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

The InChIKey is XTQAULDXBNXCIQ-HEVIKAOCSA-N. The full InChI is InChI=1S/C36H39F2N5O2/c1-42-15-17-43(18-16-42)22-24-5-9-26(10-6-24)27-11-7-25(8-12-27)23-45-34-4-2-3-33(34)41-36(44)30-19-29(21-40-35(30)39)28-13-14-31(37)32(38)20-28/h5-14,19-21,33-34H,2-4,15-18,22-23H2,1H3,(H2,39,40)(H,41,44)/t33-,34-/m0/s1.

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

2-amino-5-(3,4-difluorophenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide has a molecular weight of 611.74 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(3,4-difluorophenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).