N-[4-[4-[[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]pyrrolidine-1-carboxamide

C31H33Cl2N7O3S — CID 53472554

About N-[4-[4-[[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]pyrrolidine-1-carboxamide

N-[4-[4-[[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]pyrrolidine-1-carboxamide (PubChem CID 53472554) has the molecular formula C31H33Cl2N7O3S and a molecular weight of 654.62 g/mol. Its IUPAC name is N-[4-[4-[[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]pyrrolidine-1-carboxamide
• PubChem CID: 53472554
• Molecular Formula: C31H33Cl2N7O3S
• Molecular Weight: 654.62 g/mol
• Exact Mass: 653.17
• IUPAC Name: N-[4-[4-[[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]pyrrolidine-1-carboxamide
• SMILES: CSc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(NC(=O)N4CCCC4)c3)c(Cl)c2Cl)cc1
• InChI: InChI=1S/C31H33Cl2N7O3S/c1-31(2,3)24-18-26(40(38-24)19-7-9-21(44-4)10-8-19)37-29(41)35-22-11-12-23(28(33)27(22)32)43-20-13-14-34-25(17-20)36-30(42)39-15-5-6-16-39/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,34,36,42)(H2,35,37,41)
• InChIKey: TXJNFPHFHSHWMX-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.62
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]pyrrolidine-1-carboxamide (CID 53472554) is N-[4-[4-[[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]pyrrolidine-1-carboxamide.

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

The canonical SMILES for N-[4-[4-[[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]pyrrolidine-1-carboxamide is CSc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(NC(=O)N4CCCC4)c3)c(Cl)c2Cl)cc1.

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

The InChIKey is TXJNFPHFHSHWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N7O3S/c1-31(2,3)24-18-26(40(38-24)19-7-9-21(44-4)10-8-19)37-29(41)35-22-11-12-23(28(33)27(22)32)43-20-13-14-34-25(17-20)36-30(42)39-15-5-6-16-39/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,34,36,42)(H2,35,37,41).

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

N-[4-[4-[[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]pyrrolidine-1-carboxamide has a molecular weight of 654.62 g/mol, XLogP of 8.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 53472554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).