2-amino-N-[(3R)-1-[[4-fluoro-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C33H39FN8O — CID 142325791

About 2-amino-N-[(3R)-1-[[4-fluoro-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[(3R)-1-[[4-fluoro-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 142325791) has the molecular formula C33H39FN8O and a molecular weight of 582.73 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[[4-fluoro-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(3R)-1-[[4-fluoro-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• PubChem CID: 142325791
• Molecular Formula: C33H39FN8O
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.32
• IUPAC Name: 2-amino-N-[(3R)-1-[[4-fluoro-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(-c3cc(CN4CC[C@@H](NC(=O)c5cc(-c6cnn(C)c6)cnc5N)C4)ccc3F)cc2)CC1
• InChI: InChI=1S/C33H39FN8O/c1-39-11-13-41(14-12-39)19-23-3-6-25(7-4-23)29-15-24(5-8-31(29)34)20-42-10-9-28(22-42)38-33(43)30-16-26(17-36-32(30)35)27-18-37-40(2)21-27/h3-8,15-18,21,28H,9-14,19-20,22H2,1-2H3,(H2,35,36)(H,38,43)/t28-/m1/s1
• InChIKey: TVNMTQHMRUFSKP-MUUNZHRXSA-N
• XLogP: 3.62
• TPSA: 95.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-1-[[4-fluoro-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The IUPAC name of 2-amino-N-[(3R)-1-[[4-fluoro-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 142325791) is 2-amino-N-[(3R)-1-[[4-fluoro-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(3R)-1-[[4-fluoro-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(3R)-1-[[4-fluoro-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is CN1CCN(Cc2ccc(-c3cc(CN4CC[C@@H](NC(=O)c5cc(-c6cnn(C)c6)cnc5N)C4)ccc3F)cc2)CC1.

What is the InChIKey of 2-amino-N-[(3R)-1-[[4-fluoro-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The InChIKey is TVNMTQHMRUFSKP-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H39FN8O/c1-39-11-13-41(14-12-39)19-23-3-6-25(7-4-23)29-15-24(5-8-31(29)34)20-42-10-9-28(22-42)38-33(43)30-16-26(17-36-32(30)35)27-18-37-40(2)21-27/h3-8,15-18,21,28H,9-14,19-20,22H2,1-2H3,(H2,35,36)(H,38,43)/t28-/m1/s1.

What are the key properties of 2-amino-N-[(3R)-1-[[4-fluoro-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

2-amino-N-[(3R)-1-[[4-fluoro-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 582.73 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(3R)-1-[[4-fluoro-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 142325791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).