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

C38H46FN7O3 — CID 68551254

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

N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[3-[3-(3-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide (PubChem CID 68551254) 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-[3-[3-(3-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[3-[3-(3-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide
• PubChem CID: 68551254
• 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-[3-[3-(3-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide
• SMILES: Cc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4cccc(CCCN5CCNC(C)C5)c4)c3)CC2)nn1C
• InChI: InChI=1S/C38H46FN7O3/c1-25-24-46(18-16-40-25)17-6-8-27-7-4-9-28(20-27)29-10-5-11-33(21-29)49-38-34(22-30(39)23-41-38)36(47)42-31-12-14-32(15-13-31)43-37(48)35-19-26(2)45(3)44-35/h4-5,7,9-11,19-23,25,31-32,40H,6,8,12-18,24H2,1-3H3,(H,42,47)(H,43,48)
• InChIKey: GBMREAWUADDYEV-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.83
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
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-[3-[3-(3-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide?

The IUPAC name of N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[3-[3-(3-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide (CID 68551254) is N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[3-[3-(3-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[3-[3-(3-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide is Cc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4cccc(CCCN5CCNC(C)C5)c4)c3)CC2)nn1C.

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

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

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

N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[3-[3-(3-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide has a molecular weight of 667.83 g/mol, XLogP of 5.42, 11 rotatable bonds, 3 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-[3-[3-(3-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 68551254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).