N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-cyanophenoxy]-2-pyridinyl]-2-methoxyacetamide

C30H31N7O4 — CID 53472734

About N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-cyanophenoxy]-2-pyridinyl]-2-methoxyacetamide

N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-cyanophenoxy]-2-pyridinyl]-2-methoxyacetamide (PubChem CID 53472734) has the molecular formula C30H31N7O4 and a molecular weight of 553.62 g/mol. Its IUPAC name is N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-cyanophenoxy]-2-pyridinyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-cyanophenoxy]-2-pyridinyl]-2-methoxyacetamide
• PubChem CID: 53472734
• Molecular Formula: C30H31N7O4
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.24
• IUPAC Name: N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-cyanophenoxy]-2-pyridinyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2C#N)ccn1
• InChI: InChI=1S/C30H31N7O4/c1-19-6-9-22(10-7-19)37-27(16-25(36-37)30(2,3)4)35-29(39)33-21-8-11-24(20(14-21)17-31)41-23-12-13-32-26(15-23)34-28(38)18-40-5/h6-16H,18H2,1-5H3,(H,32,34,38)(H2,33,35,39)
• InChIKey: UWMXJRYIEPNRQZ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 143.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-cyanophenoxy]-2-pyridinyl]-2-methoxyacetamide?

The IUPAC name of N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-cyanophenoxy]-2-pyridinyl]-2-methoxyacetamide (CID 53472734) is N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-cyanophenoxy]-2-pyridinyl]-2-methoxyacetamide.

What is the SMILES notation for N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-cyanophenoxy]-2-pyridinyl]-2-methoxyacetamide?

The canonical SMILES for N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-cyanophenoxy]-2-pyridinyl]-2-methoxyacetamide is COCC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2C#N)ccn1.

What is the InChIKey of N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-cyanophenoxy]-2-pyridinyl]-2-methoxyacetamide?

The InChIKey is UWMXJRYIEPNRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O4/c1-19-6-9-22(10-7-19)37-27(16-25(36-37)30(2,3)4)35-29(39)33-21-8-11-24(20(14-21)17-31)41-23-12-13-32-26(15-23)34-28(38)18-40-5/h6-16H,18H2,1-5H3,(H,32,34,38)(H2,33,35,39).

What are the key properties of N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-cyanophenoxy]-2-pyridinyl]-2-methoxyacetamide?

N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-cyanophenoxy]-2-pyridinyl]-2-methoxyacetamide has a molecular weight of 553.62 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-cyanophenoxy]-2-pyridinyl]-2-methoxyacetamide is sourced from PubChem (CID 53472734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).