4-[4-[[3-cyclobutyl-1-(3,5-dichlorophenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide

C26H22Cl2N6O3 — CID 58385327

About 4-[4-[[3-cyclobutyl-1-(3,5-dichlorophenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide

4-[4-[[3-cyclobutyl-1-(3,5-dichlorophenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide (PubChem CID 58385327) has the molecular formula C26H22Cl2N6O3 and a molecular weight of 537.41 g/mol. Its IUPAC name is 4-[4-[[3-cyclobutyl-1-(3,5-dichlorophenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[3-cyclobutyl-1-(3,5-dichlorophenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide
• PubChem CID: 58385327
• Molecular Formula: C26H22Cl2N6O3
• Molecular Weight: 537.41 g/mol
• Exact Mass: 536.11
• IUPAC Name: 4-[4-[[3-cyclobutyl-1-(3,5-dichlorophenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide
• SMILES: NC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C4CCC4)nn3-c3cc(Cl)cc(Cl)c3)cc2)ccn1
• InChI: InChI=1S/C26H22Cl2N6O3/c27-16-10-17(28)12-19(11-16)34-24(14-22(33-34)15-2-1-3-15)32-26(36)31-18-4-6-20(7-5-18)37-21-8-9-30-23(13-21)25(29)35/h4-15H,1-3H2,(H2,29,35)(H2,31,32,36)
• InChIKey: IUBNMCIZNVUCJE-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.41
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-cyclobutyl-1-(3,5-dichlorophenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide?

The IUPAC name of 4-[4-[[3-cyclobutyl-1-(3,5-dichlorophenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide (CID 58385327) is 4-[4-[[3-cyclobutyl-1-(3,5-dichlorophenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[[3-cyclobutyl-1-(3,5-dichlorophenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide?

The canonical SMILES for 4-[4-[[3-cyclobutyl-1-(3,5-dichlorophenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide is NC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C4CCC4)nn3-c3cc(Cl)cc(Cl)c3)cc2)ccn1.

What is the InChIKey of 4-[4-[[3-cyclobutyl-1-(3,5-dichlorophenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide?

The InChIKey is IUBNMCIZNVUCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N6O3/c27-16-10-17(28)12-19(11-16)34-24(14-22(33-34)15-2-1-3-15)32-26(36)31-18-4-6-20(7-5-18)37-21-8-9-30-23(13-21)25(29)35/h4-15H,1-3H2,(H2,29,35)(H2,31,32,36).

What are the key properties of 4-[4-[[3-cyclobutyl-1-(3,5-dichlorophenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide?

4-[4-[[3-cyclobutyl-1-(3,5-dichlorophenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide has a molecular weight of 537.41 g/mol, XLogP of 6.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-cyclobutyl-1-(3,5-dichlorophenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 58385327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).