2-amino-N-[(3R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C37H45F3N8O3 — CID 147549452

About 2-amino-N-[(3R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[(3R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 147549452) has the molecular formula C37H45F3N8O3 and a molecular weight of 706.81 g/mol. Its IUPAC name is 2-amino-N-[(3R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(3R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• PubChem CID: 147549452
• Molecular Formula: C37H45F3N8O3
• Molecular Weight: 706.81 g/mol
• Exact Mass: 706.36
• IUPAC Name: 2-amino-N-[(3R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• SMILES: CN1CC(COCc2ccc(-c3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)cc2)[C@@H](NC(=O)c2cc(-c3cnn(C)c3)cnc2N)C1
• InChI: InChI=1S/C37H45F3N8O3/c1-45-19-31(34(22-45)44-36(50)32-15-29(17-42-35(32)41)30-18-43-46(2)20-30)24-51-23-25-3-5-26(6-4-25)27-7-8-28(33(16-27)37(38,39)40)21-48-11-9-47(10-12-48)13-14-49/h3-8,15-18,20,31,34,49H,9-14,19,21-24H2,1-2H3,(H2,41,42)(H,44,50)/t31?,34-/m0/s1
• InChIKey: FQMGCCQIZPBLON-AEHIRBQFSA-N
• XLogP: 3.74
• TPSA: 125.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.81
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The IUPAC name of 2-amino-N-[(3R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 147549452) is 2-amino-N-[(3R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(3R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(3R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is CN1CC(COCc2ccc(-c3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)cc2)[C@@H](NC(=O)c2cc(-c3cnn(C)c3)cnc2N)C1.

What is the InChIKey of 2-amino-N-[(3R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The InChIKey is FQMGCCQIZPBLON-AEHIRBQFSA-N. The full InChI is InChI=1S/C37H45F3N8O3/c1-45-19-31(34(22-45)44-36(50)32-15-29(17-42-35(32)41)30-18-43-46(2)20-30)24-51-23-25-3-5-26(6-4-25)27-7-8-28(33(16-27)37(38,39)40)21-48-11-9-47(10-12-48)13-14-49/h3-8,15-18,20,31,34,49H,9-14,19,21-24H2,1-2H3,(H2,41,42)(H,44,50)/t31?,34-/m0/s1.

What are the key properties of 2-amino-N-[(3R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

2-amino-N-[(3R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 706.81 g/mol, XLogP of 3.74, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(3R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 147549452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).