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

C29H30Cl2N6O4 — CID 130457724

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

N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-methoxyacetamide (PubChem CID 130457724) has the molecular formula C29H30Cl2N6O4 and a molecular weight of 597.50 g/mol. Its IUPAC name is N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-methoxyacetamide
• PubChem CID: 130457724
• Molecular Formula: C29H30Cl2N6O4
• Molecular Weight: 597.50 g/mol
• Exact Mass: 596.17
• IUPAC Name: N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-methoxyacetamide
• SMILES: CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)COC)c3)c(Cl)c2Cl)n(-c2ccc(C)cc2)n1
• InChI: InChI=1S/C29H30Cl2N6O4/c1-4-5-6-19-15-25(37(36-19)20-9-7-18(2)8-10-20)35-29(39)33-22-11-12-23(28(31)27(22)30)41-21-13-14-32-24(16-21)34-26(38)17-40-3/h7-16H,4-6,17H2,1-3H3,(H,32,34,38)(H2,33,35,39)
• InChIKey: WJXOCMARUGWKBW-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 119.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.50
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-methoxyacetamide (CID 130457724) is N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-methoxyacetamide.

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

The canonical SMILES for N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-methoxyacetamide is CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)COC)c3)c(Cl)c2Cl)n(-c2ccc(C)cc2)n1.

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

The InChIKey is WJXOCMARUGWKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N6O4/c1-4-5-6-19-15-25(37(36-19)20-9-7-18(2)8-10-20)35-29(39)33-22-11-12-23(28(31)27(22)30)41-21-13-14-32-24(16-21)34-26(38)17-40-3/h7-16H,4-6,17H2,1-3H3,(H,32,34,38)(H2,33,35,39).

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

N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-methoxyacetamide has a molecular weight of 597.50 g/mol, XLogP of 7.25, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-methoxyacetamide is sourced from PubChem (CID 130457724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).