N-[[4-[6-(4,6-dimethylpyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide

C27H27F2N5O2 — CID 171469112

IUPACN-[[4-[6-(4,6-dimethylpyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide
SMILESCc1cc(C)nc(-c2ccc3cn(C4CCC(CNC(=O)c5cc(F)c(O)c(F)c5)CC4)nc3c2)n1
InChIInChI=1S/C27H27F2N5O2/c1-15-9-16(2)32-26(31-15)18-5-6-19-14-34(33-24(19)12-18)21-7-3-17(4-8-21)13-30-27(36)20-10-22(28)25(35)23(29)11-20/h5-6,9-12,14,17,21,35H,3-4,7-8,13H2,1-2H3,(H,30,36)
InChIKeyBKRNCDACBVKWGD-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.26
Rot. Bonds5

About N-[[4-[6-(4,6-dimethylpyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide

N-[[4-[6-(4,6-dimethylpyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide (PubChem CID 171469112) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is N-[[4-[6-(4,6-dimethylpyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[[4-[6-(4,6-dimethylpyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide
PubChem CID171469112
Molecular FormulaC27H27F2N5O2
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC NameN-[[4-[6-(4,6-dimethylpyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide
SMILESCc1cc(C)nc(-c2ccc3cn(C4CCC(CNC(=O)c5cc(F)c(O)c(F)c5)CC4)nc3c2)n1
InChIInChI=1S/C27H27F2N5O2/c1-15-9-16(2)32-26(31-15)18-5-6-19-14-34(33-24(19)12-18)21-7-3-17(4-8-21)13-30-27(36)20-10-22(28)25(35)23(29)11-20/h5-6,9-12,14,17,21,35H,3-4,7-8,13H2,1-2H3,(H,30,36)
InChIKeyBKRNCDACBVKWGD-UHFFFAOYSA-N
XLogP5.26
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-(4,6-dimethylpyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide?
The IUPAC name of N-[[4-[6-(4,6-dimethylpyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide (CID 171469112) is N-[[4-[6-(4,6-dimethylpyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide.
What is the SMILES notation for N-[[4-[6-(4,6-dimethylpyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide?
The canonical SMILES for N-[[4-[6-(4,6-dimethylpyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide is Cc1cc(C)nc(-c2ccc3cn(C4CCC(CNC(=O)c5cc(F)c(O)c(F)c5)CC4)nc3c2)n1.
What is the InChIKey of N-[[4-[6-(4,6-dimethylpyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide?
The InChIKey is BKRNCDACBVKWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c1-15-9-16(2)32-26(31-15)18-5-6-19-14-34(33-24(19)12-18)21-7-3-17(4-8-21)13-30-27(36)20-10-22(28)25(35)23(29)11-20/h5-6,9-12,14,17,21,35H,3-4,7-8,13H2,1-2H3,(H,30,36).
What are the key properties of N-[[4-[6-(4,6-dimethylpyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide?
N-[[4-[6-(4,6-dimethylpyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide has a molecular weight of 491.54 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6-(4,6-dimethylpyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide is sourced from PubChem (CID 171469112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).