methyl 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoate

C28H24Cl2F2N4O3 — CID 66905872

IUPACmethyl 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(Cl)c1
InChIInChI=1S/C28H24Cl2F2N4O3/c1-39-27(37)16-7-12-24(21(30)13-16)33-28(38)35(18-5-3-2-4-6-18)26-20-14-22(31)23(32)15-25(20)34-36(26)19-10-8-17(29)9-11-19/h7-15,18H,2-6H2,1H3,(H,33,38)
InChIKeyMCLLPVMKNILLEE-UHFFFAOYSA-N
MW573.43 g/mol
LogP7.77
Rot. Bonds5

About methyl 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoate

methyl 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoate (PubChem CID 66905872) has the molecular formula C28H24Cl2F2N4O3 and a molecular weight of 573.43 g/mol. Its IUPAC name is methyl 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoate
PubChem CID66905872
Molecular FormulaC28H24Cl2F2N4O3
Molecular Weight573.43 g/mol
Exact Mass572.12
IUPAC Namemethyl 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(Cl)c1
InChIInChI=1S/C28H24Cl2F2N4O3/c1-39-27(37)16-7-12-24(21(30)13-16)33-28(38)35(18-5-3-2-4-6-18)26-20-14-22(31)23(32)15-25(20)34-36(26)19-10-8-17(29)9-11-19/h7-15,18H,2-6H2,1H3,(H,33,38)
InChIKeyMCLLPVMKNILLEE-UHFFFAOYSA-N
XLogP7.77
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.43
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoate?
The IUPAC name of methyl 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoate (CID 66905872) is methyl 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoate?
The canonical SMILES for methyl 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoate?
The InChIKey is MCLLPVMKNILLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2F2N4O3/c1-39-27(37)16-7-12-24(21(30)13-16)33-28(38)35(18-5-3-2-4-6-18)26-20-14-22(31)23(32)15-25(20)34-36(26)19-10-8-17(29)9-11-19/h7-15,18H,2-6H2,1H3,(H,33,38).
What are the key properties of methyl 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoate?
methyl 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoate has a molecular weight of 573.43 g/mol, XLogP of 7.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoate is sourced from PubChem (CID 66905872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).