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

C33H38Cl2N8O4 — CID 71236793

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

N-[4-[4-[[3-tert-butyl-1-(4-hydroxy-2-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide (PubChem CID 71236793) has the molecular formula C33H38Cl2N8O4 and a molecular weight of 681.63 g/mol. Its IUPAC name is N-[4-[4-[[3-tert-butyl-1-(4-hydroxy-2-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[[3-tert-butyl-1-(4-hydroxy-2-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide
• PubChem CID: 71236793
• Molecular Formula: C33H38Cl2N8O4
• Molecular Weight: 681.63 g/mol
• Exact Mass: 680.24
• IUPAC Name: N-[4-[4-[[3-tert-butyl-1-(4-hydroxy-2-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide
• SMILES: Cc1cc(O)ccc1-n1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(NC(=O)N3CCC(N(C)C)C3)c2)c(Cl)c1Cl
• InChI: InChI=1S/C33H38Cl2N8O4/c1-19-15-21(44)7-9-24(19)43-28(17-26(40-43)33(2,3)4)39-31(45)37-23-8-10-25(30(35)29(23)34)47-22-11-13-36-27(16-22)38-32(46)42-14-12-20(18-42)41(5)6/h7-11,13,15-17,20,44H,12,14,18H2,1-6H3,(H,36,38,46)(H2,37,39,45)
• InChIKey: OKDONHKULLVUCV-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 136.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.63
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[[3-tert-butyl-1-(4-hydroxy-2-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide (CID 71236793) is N-[4-[4-[[3-tert-butyl-1-(4-hydroxy-2-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide.

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

The canonical SMILES for N-[4-[4-[[3-tert-butyl-1-(4-hydroxy-2-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide is Cc1cc(O)ccc1-n1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(NC(=O)N3CCC(N(C)C)C3)c2)c(Cl)c1Cl.

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

The InChIKey is OKDONHKULLVUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2N8O4/c1-19-15-21(44)7-9-24(19)43-28(17-26(40-43)33(2,3)4)39-31(45)37-23-8-10-25(30(35)29(23)34)47-22-11-13-36-27(16-22)38-32(46)42-14-12-20(18-42)41(5)6/h7-11,13,15-17,20,44H,12,14,18H2,1-6H3,(H,36,38,46)(H2,37,39,45).

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

N-[4-[4-[[3-tert-butyl-1-(4-hydroxy-2-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide has a molecular weight of 681.63 g/mol, XLogP of 7.49, 7 rotatable bonds, 4 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-hydroxy-2-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide is sourced from PubChem (CID 71236793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).