methyl 4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoate

C29H33F2N7O4 — CID 138695118

IUPACmethyl 4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(-c3cc4nc(N[C@@H]5CCCC[C@@H]5NC(=O)OC(C)(C)C)ccn4n3)c(C(F)F)n2)cc1
InChIInChI=1S/C29H33F2N7O4/c1-29(2,3)42-28(40)33-21-8-6-5-7-20(21)32-23-13-14-37-24(34-23)15-22(35-37)19-16-38(36-25(19)26(30)31)18-11-9-17(10-12-18)27(39)41-4/h9-16,20-21,26H,5-8H2,1-4H3,(H,32,34)(H,33,40)/t20-,21+/m1/s1
InChIKeyONJSVHQPZNICIE-RTWAWAEBSA-N
MW581.62 g/mol
LogP5.55
Rot. Bonds7

About methyl 4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoate

methyl 4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoate (PubChem CID 138695118) has the molecular formula C29H33F2N7O4 and a molecular weight of 581.62 g/mol. Its IUPAC name is methyl 4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoate
PubChem CID138695118
Molecular FormulaC29H33F2N7O4
Molecular Weight581.62 g/mol
Exact Mass581.26
IUPAC Namemethyl 4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(-c3cc4nc(N[C@@H]5CCCC[C@@H]5NC(=O)OC(C)(C)C)ccn4n3)c(C(F)F)n2)cc1
InChIInChI=1S/C29H33F2N7O4/c1-29(2,3)42-28(40)33-21-8-6-5-7-20(21)32-23-13-14-37-24(34-23)15-22(35-37)19-16-38(36-25(19)26(30)31)18-11-9-17(10-12-18)27(39)41-4/h9-16,20-21,26H,5-8H2,1-4H3,(H,32,34)(H,33,40)/t20-,21+/m1/s1
InChIKeyONJSVHQPZNICIE-RTWAWAEBSA-N
XLogP5.55
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.62
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoate with MolForge

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Related Compounds

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CID 59198979
4-[[8-(1-Propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
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4-[[8-(1-Cyclopentylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199142
4-[[8-(1-Cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199165
ethyl 4-[(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate
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US9873709, Example 2-264
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ethyl 4-(3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-ylamino)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoate (CID 138695118) is methyl 4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoate is COC(=O)c1ccc(-n2cc(-c3cc4nc(N[C@@H]5CCCC[C@@H]5NC(=O)OC(C)(C)C)ccn4n3)c(C(F)F)n2)cc1.
What is the InChIKey of methyl 4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoate?
The InChIKey is ONJSVHQPZNICIE-RTWAWAEBSA-N. The full InChI is InChI=1S/C29H33F2N7O4/c1-29(2,3)42-28(40)33-21-8-6-5-7-20(21)32-23-13-14-37-24(34-23)15-22(35-37)19-16-38(36-25(19)26(30)31)18-11-9-17(10-12-18)27(39)41-4/h9-16,20-21,26H,5-8H2,1-4H3,(H,32,34)(H,33,40)/t20-,21+/m1/s1.
What are the key properties of methyl 4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoate?
methyl 4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoate has a molecular weight of 581.62 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoate is sourced from PubChem (CID 138695118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).