N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]phenyl]phenoxy]pyridine-3-carboxamide

C38H46FN7O3 — CID 59190470

About N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]phenyl]phenoxy]pyridine-3-carboxamide

N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]phenyl]phenoxy]pyridine-3-carboxamide (PubChem CID 59190470) has the molecular formula C38H46FN7O3 and a molecular weight of 667.83 g/mol. Its IUPAC name is N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]phenyl]phenoxy]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]phenyl]phenoxy]pyridine-3-carboxamide
• PubChem CID: 59190470
• Molecular Formula: C38H46FN7O3
• Molecular Weight: 667.83 g/mol
• Exact Mass: 667.36
• IUPAC Name: N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]phenyl]phenoxy]pyridine-3-carboxamide
• SMILES: Cc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCN5CCCN(C)CC5)cc4)c3)CC2)nn1C
• InChI: InChI=1S/C38H46FN7O3/c1-26-22-35(43-45(26)3)37(48)42-32-14-12-31(13-15-32)41-36(47)34-24-30(39)25-40-38(34)49-33-7-4-6-29(23-33)28-10-8-27(9-11-28)16-19-46-18-5-17-44(2)20-21-46/h4,6-11,22-25,31-32H,5,12-21H2,1-3H3,(H,41,47)(H,42,48)
• InChIKey: SUPOSMJCNOUGRU-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.83
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]phenyl]phenoxy]pyridine-3-carboxamide?

The IUPAC name of N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]phenyl]phenoxy]pyridine-3-carboxamide (CID 59190470) is N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]phenyl]phenoxy]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]phenyl]phenoxy]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]phenyl]phenoxy]pyridine-3-carboxamide is Cc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCN5CCCN(C)CC5)cc4)c3)CC2)nn1C.

What is the InChIKey of N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]phenyl]phenoxy]pyridine-3-carboxamide?

The InChIKey is SUPOSMJCNOUGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46FN7O3/c1-26-22-35(43-45(26)3)37(48)42-32-14-12-31(13-15-32)41-36(47)34-24-30(39)25-40-38(34)49-33-7-4-6-29(23-33)28-10-8-27(9-11-28)16-19-46-18-5-17-44(2)20-21-46/h4,6-11,22-25,31-32H,5,12-21H2,1-3H3,(H,41,47)(H,42,48).

What are the key properties of N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]phenyl]phenoxy]pyridine-3-carboxamide?

N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]phenyl]phenoxy]pyridine-3-carboxamide has a molecular weight of 667.83 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]phenyl]phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 59190470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).