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

C36H44FN7O2 — CID 126671432

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

2-amino-N-[(1S,2S)-2-[[2-fluoro-4-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 126671432) has the molecular formula C36H44FN7O2 and a molecular weight of 625.79 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[2-fluoro-4-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S,2S)-2-[[2-fluoro-4-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• PubChem CID: 126671432
• Molecular Formula: C36H44FN7O2
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.35
• IUPAC Name: 2-amino-N-[(1S,2S)-2-[[2-fluoro-4-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• SMILES: CC1CN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)c(F)c3)cc2)CC(C)N1C
• InChI: InChI=1S/C36H44FN7O2/c1-23-18-44(19-24(2)43(23)4)20-25-8-10-26(11-9-25)27-12-13-28(32(37)15-27)22-46-34-7-5-6-33(34)41-36(45)31-14-29(16-39-35(31)38)30-17-40-42(3)21-30/h8-17,21,23-24,33-34H,5-7,18-20,22H2,1-4H3,(H2,38,39)(H,41,45)/t23?,24?,33-,34-/m0/s1
• InChIKey: BLIOTNDSSCVCAJ-FDRQQPEMSA-N
• XLogP: 5.26
• TPSA: 101.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[(1S,2S)-2-[[2-fluoro-4-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 126671432) is 2-amino-N-[(1S,2S)-2-[[2-fluoro-4-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[2-fluoro-4-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is CC1CN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)c(F)c3)cc2)CC(C)N1C.

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

The InChIKey is BLIOTNDSSCVCAJ-FDRQQPEMSA-N. The full InChI is InChI=1S/C36H44FN7O2/c1-23-18-44(19-24(2)43(23)4)20-25-8-10-26(11-9-25)27-12-13-28(32(37)15-27)22-46-34-7-5-6-33(34)41-36(45)31-14-29(16-39-35(31)38)30-17-40-42(3)21-30/h8-17,21,23-24,33-34H,5-7,18-20,22H2,1-4H3,(H2,38,39)(H,41,45)/t23?,24?,33-,34-/m0/s1.

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

2-amino-N-[(1S,2S)-2-[[2-fluoro-4-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 625.79 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S,2S)-2-[[2-fluoro-4-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 126671432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).