4-[4-[[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide;ethyl 3-[3-tert-butyl-5-[[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]benzoate

C58H60Cl2N12O9 — CID 160947212

About 4-[4-[[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide;ethyl 3-[3-tert-butyl-5-[[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]benzoate

4-[4-[[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide;ethyl 3-[3-tert-butyl-5-[[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]benzoate (PubChem CID 160947212) has the molecular formula C58H60Cl2N12O9 and a molecular weight of 1140.10 g/mol. Its IUPAC name is 4-[4-[[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide;ethyl 3-[3-tert-butyl-5-[[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]benzoate.

Molecular Properties

• Compound Name: 4-[4-[[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide;ethyl 3-[3-tert-butyl-5-[[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]benzoate
• PubChem CID: 160947212
• Molecular Formula: C58H60Cl2N12O9
• Molecular Weight: 1140.10 g/mol
• Exact Mass: 1138.40
• IUPAC Name: 4-[4-[[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide;ethyl 3-[3-tert-butyl-5-[[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]benzoate
• SMILES: CCOC(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2Cl)c1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(CO)c3)c(Cl)c2)ccn1
• InChI: InChI=1S/C30H31ClN6O5.C28H29ClN6O4/c1-6-41-28(39)18-8-7-9-19(14-18)37-26(17-25(36-37)30(2,3)4)35-29(40)34-23-11-10-20(15-22(23)31)42-21-12-13-33-24(16-21)27(38)32-5;1-28(2,3)24-15-25(35(34-24)18-7-5-6-17(12-18)16-36)33-27(38)32-22-9-8-19(13-21(22)29)39-20-10-11-31-23(14-20)26(37)30-4/h7-17H,6H2,1-5H3,(H,32,38)(H2,34,35,40);5-15,36H,16H2,1-4H3,(H,30,37)(H2,32,33,38)
• InChIKey: SVGWJDKDKTUOPR-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 266.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1140.10
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide;ethyl 3-[3-tert-butyl-5-[[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]benzoate?

The IUPAC name of 4-[4-[[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide;ethyl 3-[3-tert-butyl-5-[[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]benzoate (CID 160947212) is 4-[4-[[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide;ethyl 3-[3-tert-butyl-5-[[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]benzoate.

What is the SMILES notation for 4-[4-[[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide;ethyl 3-[3-tert-butyl-5-[[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]benzoate?

The canonical SMILES for 4-[4-[[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide;ethyl 3-[3-tert-butyl-5-[[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]benzoate is CCOC(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2Cl)c1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(CO)c3)c(Cl)c2)ccn1.

What is the InChIKey of 4-[4-[[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide;ethyl 3-[3-tert-butyl-5-[[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]benzoate?

The InChIKey is SVGWJDKDKTUOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O5.C28H29ClN6O4/c1-6-41-28(39)18-8-7-9-19(14-18)37-26(17-25(36-37)30(2,3)4)35-29(40)34-23-11-10-20(15-22(23)31)42-21-12-13-33-24(16-21)27(38)32-5;1-28(2,3)24-15-25(35(34-24)18-7-5-6-17(12-18)16-36)33-27(38)32-22-9-8-19(13-21(22)29)39-20-10-11-31-23(14-20)26(37)30-4/h7-17H,6H2,1-5H3,(H,32,38)(H2,34,35,40);5-15,36H,16H2,1-4H3,(H,30,37)(H2,32,33,38).

What are the key properties of 4-[4-[[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide;ethyl 3-[3-tert-butyl-5-[[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]benzoate?

4-[4-[[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide;ethyl 3-[3-tert-butyl-5-[[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]benzoate has a molecular weight of 1140.10 g/mol, XLogP of 11.70, 15 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide;ethyl 3-[3-tert-butyl-5-[[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]benzoate is sourced from PubChem (CID 160947212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).