N-[4-[4-[[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide

C32H35Cl2N7O5 — CID 130457523

About N-[4-[4-[[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide

N-[4-[4-[[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide (PubChem CID 130457523) has the molecular formula C32H35Cl2N7O5 and a molecular weight of 668.58 g/mol. Its IUPAC name is N-[4-[4-[[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[4-[4-[[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide
• PubChem CID: 130457523
• Molecular Formula: C32H35Cl2N7O5
• Molecular Weight: 668.58 g/mol
• Exact Mass: 667.21
• IUPAC Name: N-[4-[4-[[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide
• SMILES: CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)CN4CCOCC4)c3)c(Cl)c2Cl)n(-c2ccc(CO)cc2)n1
• InChI: InChI=1S/C32H35Cl2N7O5/c1-2-3-4-22-17-28(41(39-22)23-7-5-21(20-42)6-8-23)38-32(44)36-25-9-10-26(31(34)30(25)33)46-24-11-12-35-27(18-24)37-29(43)19-40-13-15-45-16-14-40/h5-12,17-18,42H,2-4,13-16,19-20H2,1H3,(H,35,37,43)(H2,36,38,44)
• InChIKey: SNVXYHPHYCXJFU-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 142.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.58
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide (CID 130457523) is N-[4-[4-[[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide.

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

The canonical SMILES for N-[4-[4-[[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide is CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)CN4CCOCC4)c3)c(Cl)c2Cl)n(-c2ccc(CO)cc2)n1.

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

The InChIKey is SNVXYHPHYCXJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2N7O5/c1-2-3-4-22-17-28(41(39-22)23-7-5-21(20-42)6-8-23)38-32(44)36-25-9-10-26(31(34)30(25)33)46-24-11-12-35-27(18-24)37-29(43)19-40-13-15-45-16-14-40/h5-12,17-18,42H,2-4,13-16,19-20H2,1H3,(H,35,37,43)(H2,36,38,44).

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

N-[4-[4-[[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide has a molecular weight of 668.58 g/mol, XLogP of 6.12, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 130457523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).