2-[3-[3-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide

C38H46FN7O3 — CID 59190461

About 2-[3-[3-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide

2-[3-[3-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide (PubChem CID 59190461) has the molecular formula C38H46FN7O3 and a molecular weight of 667.83 g/mol. Its IUPAC name is 2-[3-[3-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[3-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
• PubChem CID: 59190461
• Molecular Formula: C38H46FN7O3
• Molecular Weight: 667.83 g/mol
• Exact Mass: 667.36
• IUPAC Name: 2-[3-[3-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
• SMILES: Cc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4cccc(CCN5C[C@@H](C)N[C@@H](C)C5)c4)c3)CC2)nn1C
• InChI: InChI=1S/C38H46FN7O3/c1-24-22-46(23-25(2)41-24)16-15-27-7-5-8-28(18-27)29-9-6-10-33(19-29)49-38-34(20-30(39)21-40-38)36(47)42-31-11-13-32(14-12-31)43-37(48)35-17-26(3)45(4)44-35/h5-10,17-21,24-25,31-32,41H,11-16,22-23H2,1-4H3,(H,42,47)(H,43,48)/t24-,25+,31?,32?
• InChIKey: BJUPAKQKVQAGJB-UFIUXKDWSA-N
• XLogP: 5.42
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• 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	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?

The IUPAC name of 2-[3-[3-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide (CID 59190461) is 2-[3-[3-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide.

What is the SMILES notation for 2-[3-[3-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?

The canonical SMILES for 2-[3-[3-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide is Cc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4cccc(CCN5C[C@@H](C)N[C@@H](C)C5)c4)c3)CC2)nn1C.

What is the InChIKey of 2-[3-[3-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?

The InChIKey is BJUPAKQKVQAGJB-UFIUXKDWSA-N. The full InChI is InChI=1S/C38H46FN7O3/c1-24-22-46(23-25(2)41-24)16-15-27-7-5-8-28(18-27)29-9-6-10-33(19-29)49-38-34(20-30(39)21-40-38)36(47)42-31-11-13-32(14-12-31)43-37(48)35-17-26(3)45(4)44-35/h5-10,17-21,24-25,31-32,41H,11-16,22-23H2,1-4H3,(H,42,47)(H,43,48)/t24-,25+,31?,32?.

What are the key properties of 2-[3-[3-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?

2-[3-[3-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide has a molecular weight of 667.83 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 59190461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).