6-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyridine-3-carboxamide

C34H38FN7O3 — CID 66895906

About 6-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyridine-3-carboxamide

6-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyridine-3-carboxamide (PubChem CID 66895906) has the molecular formula C34H38FN7O3 and a molecular weight of 611.72 g/mol. Its IUPAC name is 6-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 66895906
• Molecular Formula: C34H38FN7O3
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.30
• IUPAC Name: 6-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyridine-3-carboxamide
• SMILES: CN1CCCN(C(=O)c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)nc5)c4F)cn(C)c3=O)cc2)CC1
• InChI: InChI=1S/C34H38FN7O3/c1-34(2,3)28-15-12-23(20-36-28)31(43)39-26-9-6-8-25(29(26)35)27-21-41(5)33(45)30(38-27)37-24-13-10-22(11-14-24)32(44)42-17-7-16-40(4)18-19-42/h6,8-15,20-21H,7,16-19H2,1-5H3,(H,37,38)(H,39,43)
• InChIKey: AXUUQXQLXUZDEG-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 6-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyridine-3-carboxamide (CID 66895906) is 6-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 6-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyridine-3-carboxamide is CN1CCCN(C(=O)c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)nc5)c4F)cn(C)c3=O)cc2)CC1.

What is the InChIKey of 6-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyridine-3-carboxamide?

The InChIKey is AXUUQXQLXUZDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O3/c1-34(2,3)28-15-12-23(20-36-28)31(43)39-26-9-6-8-25(29(26)35)27-21-41(5)33(45)30(38-27)37-24-13-10-22(11-14-24)32(44)42-17-7-16-40(4)18-19-42/h6,8-15,20-21H,7,16-19H2,1-5H3,(H,37,38)(H,39,43).

What are the key properties of 6-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyridine-3-carboxamide?

6-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 611.72 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 66895906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).