4-[4-[[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamoylamino]-2-fluorophenyl]benzoic acid;1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-(3-fluoro-4-iodophenyl)urea;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

C56H56BF2IN10O8 — CID 158049376

IUPAC4-[4-[[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamoylamino]-2-fluorophenyl]benzoic acid;1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-(3-fluoro-4-iodophenyl)urea;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.N#Cc1nccc(C2(NC(=O)Nc3ccc(-c4ccc(C(=O)O)cc4)c(F)c3)CCCCC2)n1.N#Cc1nccc(C2(NC(=O)Nc3ccc(I)c(F)c3)CCCCC2)n1
InChIInChI=1S/C25H22FN5O3.C18H17FIN5O.C13H17BO4/c26-20-14-18(8-9-19(20)16-4-6-17(7-5-16)23(32)33)29-24(34)31-25(11-2-1-3-12-25)21-10-13-28-22(15-27)30-21;19-13-10-12(4-5-14(13)20)23-17(26)25-18(7-2-1-3-8-18)15-6-9-22-16(11-21)24-15;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16/h4-10,13-14H,1-3,11-12H2,(H,32,33)(H2,29,31,34);4-6,9-10H,1-3,7-8H2,(H2,23,25,26);5-8H,1-4H3,(H,15,16)
InChIKeyFJHHOZAILZCRAT-UHFFFAOYSA-N
MW1172.84 g/mol
LogP10.59
Rot. Bonds10

About 4-[4-[[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamoylamino]-2-fluorophenyl]benzoic acid;1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-(3-fluoro-4-iodophenyl)urea;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

4-[4-[[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamoylamino]-2-fluorophenyl]benzoic acid;1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-(3-fluoro-4-iodophenyl)urea;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (PubChem CID 158049376) has the molecular formula C56H56BF2IN10O8 and a molecular weight of 1172.84 g/mol. Its IUPAC name is 4-[4-[[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamoylamino]-2-fluorophenyl]benzoic acid;1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-(3-fluoro-4-iodophenyl)urea;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-[4-[[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamoylamino]-2-fluorophenyl]benzoic acid;1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-(3-fluoro-4-iodophenyl)urea;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
PubChem CID158049376
Molecular FormulaC56H56BF2IN10O8
Molecular Weight1172.84 g/mol
Exact Mass1172.34
IUPAC Name4-[4-[[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamoylamino]-2-fluorophenyl]benzoic acid;1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-(3-fluoro-4-iodophenyl)urea;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.N#Cc1nccc(C2(NC(=O)Nc3ccc(-c4ccc(C(=O)O)cc4)c(F)c3)CCCCC2)n1.N#Cc1nccc(C2(NC(=O)Nc3ccc(I)c(F)c3)CCCCC2)n1
InChIInChI=1S/C25H22FN5O3.C18H17FIN5O.C13H17BO4/c26-20-14-18(8-9-19(20)16-4-6-17(7-5-16)23(32)33)29-24(34)31-25(11-2-1-3-12-25)21-10-13-28-22(15-27)30-21;19-13-10-12(4-5-14(13)20)23-17(26)25-18(7-2-1-3-8-18)15-6-9-22-16(11-21)24-15;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16/h4-10,13-14H,1-3,11-12H2,(H,32,33)(H2,29,31,34);4-6,9-10H,1-3,7-8H2,(H2,23,25,26);5-8H,1-4H3,(H,15,16)
InChIKeyFJHHOZAILZCRAT-UHFFFAOYSA-N
XLogP10.59
TPSA274.46 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001172.84
LogP ≤ 510.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-[4-[[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamoylamino]-2-fluorophenyl]benzoic acid;1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-(3-fluoro-4-iodophenyl)urea;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamoylamino]-2-fluorophenyl]benzoic acid;1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-(3-fluoro-4-iodophenyl)urea;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The IUPAC name of 4-[4-[[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamoylamino]-2-fluorophenyl]benzoic acid;1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-(3-fluoro-4-iodophenyl)urea;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (CID 158049376) is 4-[4-[[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamoylamino]-2-fluorophenyl]benzoic acid;1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-(3-fluoro-4-iodophenyl)urea;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.
What is the SMILES notation for 4-[4-[[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamoylamino]-2-fluorophenyl]benzoic acid;1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-(3-fluoro-4-iodophenyl)urea;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The canonical SMILES for 4-[4-[[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamoylamino]-2-fluorophenyl]benzoic acid;1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-(3-fluoro-4-iodophenyl)urea;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is CC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.N#Cc1nccc(C2(NC(=O)Nc3ccc(-c4ccc(C(=O)O)cc4)c(F)c3)CCCCC2)n1.N#Cc1nccc(C2(NC(=O)Nc3ccc(I)c(F)c3)CCCCC2)n1.
What is the InChIKey of 4-[4-[[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamoylamino]-2-fluorophenyl]benzoic acid;1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-(3-fluoro-4-iodophenyl)urea;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The InChIKey is FJHHOZAILZCRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3.C18H17FIN5O.C13H17BO4/c26-20-14-18(8-9-19(20)16-4-6-17(7-5-16)23(32)33)29-24(34)31-25(11-2-1-3-12-25)21-10-13-28-22(15-27)30-21;19-13-10-12(4-5-14(13)20)23-17(26)25-18(7-2-1-3-8-18)15-6-9-22-16(11-21)24-15;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16/h4-10,13-14H,1-3,11-12H2,(H,32,33)(H2,29,31,34);4-6,9-10H,1-3,7-8H2,(H2,23,25,26);5-8H,1-4H3,(H,15,16).
What are the key properties of 4-[4-[[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamoylamino]-2-fluorophenyl]benzoic acid;1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-(3-fluoro-4-iodophenyl)urea;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
4-[4-[[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamoylamino]-2-fluorophenyl]benzoic acid;1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-(3-fluoro-4-iodophenyl)urea;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid has a molecular weight of 1172.84 g/mol, XLogP of 10.59, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(2-cyanopyrimidin-4-yl)cyclohexyl]carbamoylamino]-2-fluorophenyl]benzoic acid;1-[1-(2-cyanopyrimidin-4-yl)cyclohexyl]-3-(3-fluoro-4-iodophenyl)urea;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is sourced from PubChem (CID 158049376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).