N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-(dimethylamino)acetamide

C30H33Cl2N7O4 — CID 130457655

About N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-(dimethylamino)acetamide

N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-(dimethylamino)acetamide (PubChem CID 130457655) has the molecular formula C30H33Cl2N7O4 and a molecular weight of 626.55 g/mol. Its IUPAC name is N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-(dimethylamino)acetamide.

Molecular Properties

• Compound Name: N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-(dimethylamino)acetamide
• PubChem CID: 130457655
• Molecular Formula: C30H33Cl2N7O4
• Molecular Weight: 626.55 g/mol
• Exact Mass: 625.20
• IUPAC Name: N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-(dimethylamino)acetamide
• SMILES: CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)CN(C)C)c3)c(Cl)c2Cl)n(-c2ccc(OC)cc2)n1
• InChI: InChI=1S/C30H33Cl2N7O4/c1-5-6-7-19-16-26(39(37-19)20-8-10-21(42-4)11-9-20)36-30(41)34-23-12-13-24(29(32)28(23)31)43-22-14-15-33-25(17-22)35-27(40)18-38(2)3/h8-17H,5-7,18H2,1-4H3,(H,33,35,40)(H2,34,36,41)
• InChIKey: VUQRFTFXANNBFH-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 122.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.55
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-(dimethylamino)acetamide (CID 130457655) is N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-(dimethylamino)acetamide.

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

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

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

The InChIKey is VUQRFTFXANNBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N7O4/c1-5-6-7-19-16-26(39(37-19)20-8-10-21(42-4)11-9-20)36-30(41)34-23-12-13-24(29(32)28(23)31)43-22-14-15-33-25(17-22)35-27(40)18-38(2)3/h8-17H,5-7,18H2,1-4H3,(H,33,35,40)(H2,34,36,41).

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

N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-(dimethylamino)acetamide has a molecular weight of 626.55 g/mol, XLogP of 6.86, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 130457655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).