ethyl 2-[5-[[(3S)-1-[5-[4-[[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate

C50H63F2N13O6 — CID 169214670

IUPACethyl 2-[5-[[(3S)-1-[5-[4-[[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate
SMILESCCOC(=O)Cn1cc(NC(=O)[C@H]2CCCN(c3cncc(N4CCC(CN(C)CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)c3)C2)ccc1=O
InChIInChI=1S/C50H63F2N13O6/c1-3-70-45(67)30-62-27-35(8-11-44(62)66)55-49(68)34-5-4-15-61(26-34)38-19-37(21-53-22-38)60-16-12-33(13-17-60)25-59(2)24-32-6-9-36(10-7-32)65-29-42(46(58-65)47(51)52)56-50(69)41-23-54-64-18-14-43(57-48(41)64)63-28-40-20-39(63)31-71-40/h8,11,14,18-19,21-23,27,29,32-34,36,39-40,47H,3-7,9-10,12-13,15-17,20,24-26,28,30-31H2,1-2H3,(H,55,68)(H,56,69)/t32?,34-,36?,39+,40+/m0/s1
InChIKeyIHSJDCLMMMYILQ-TVPDLPRXSA-N
MW980.13 g/mol
LogP5.65
Rot. Bonds16

About ethyl 2-[5-[[(3S)-1-[5-[4-[[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate

ethyl 2-[5-[[(3S)-1-[5-[4-[[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate (PubChem CID 169214670) has the molecular formula C50H63F2N13O6 and a molecular weight of 980.13 g/mol. Its IUPAC name is ethyl 2-[5-[[(3S)-1-[5-[4-[[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[(3S)-1-[5-[4-[[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate
PubChem CID169214670
Molecular FormulaC50H63F2N13O6
Molecular Weight980.13 g/mol
Exact Mass979.50
IUPAC Nameethyl 2-[5-[[(3S)-1-[5-[4-[[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate
SMILESCCOC(=O)Cn1cc(NC(=O)[C@H]2CCCN(c3cncc(N4CCC(CN(C)CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)c3)C2)ccc1=O
InChIInChI=1S/C50H63F2N13O6/c1-3-70-45(67)30-62-27-35(8-11-44(62)66)55-49(68)34-5-4-15-61(26-34)38-19-37(21-53-22-38)60-16-12-33(13-17-60)25-59(2)24-32-6-9-36(10-7-32)65-29-42(46(58-65)47(51)52)56-50(69)41-23-54-64-18-14-43(57-48(41)64)63-28-40-20-39(63)31-71-40/h8,11,14,18-19,21-23,27,29,32-34,36,39-40,47H,3-7,9-10,12-13,15-17,20,24-26,28,30-31H2,1-2H3,(H,55,68)(H,56,69)/t32?,34-,36?,39+,40+/m0/s1
InChIKeyIHSJDCLMMMYILQ-TVPDLPRXSA-N
XLogP5.65
TPSA189.59 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.13
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze ethyl 2-[5-[[(3S)-1-[5-[4-[[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

1-(4-(4-((1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(pyridin-3-yl)urea
CID 44606302
1-(4-(4-((1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(pyridin-3-yl)urea
CID 44606640
N-[6-methyl-5-(7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyridin-3-yl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 90463625
PROTAC IRAK4 degrader-7
CID 146599824
1-methyl-N-(2-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]pyrazole-5-carboxamide
CID 165414918
N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 169016029
[4-[6-(2-aminopyrimidin-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 73058299
N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3H-benzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 177659200
N-[3-(difluoromethyl)-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166733308
N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethyl]morpholin-2-yl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166733609
US20240368194, Example 37
CID 167439878
US20240368194, Example 24
CID 167439893

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[(3S)-1-[5-[4-[[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-[[(3S)-1-[5-[4-[[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate (CID 169214670) is ethyl 2-[5-[[(3S)-1-[5-[4-[[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-[[(3S)-1-[5-[4-[[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-[[(3S)-1-[5-[4-[[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate is CCOC(=O)Cn1cc(NC(=O)[C@H]2CCCN(c3cncc(N4CCC(CN(C)CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)c3)C2)ccc1=O.
What is the InChIKey of ethyl 2-[5-[[(3S)-1-[5-[4-[[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate?
The InChIKey is IHSJDCLMMMYILQ-TVPDLPRXSA-N. The full InChI is InChI=1S/C50H63F2N13O6/c1-3-70-45(67)30-62-27-35(8-11-44(62)66)55-49(68)34-5-4-15-61(26-34)38-19-37(21-53-22-38)60-16-12-33(13-17-60)25-59(2)24-32-6-9-36(10-7-32)65-29-42(46(58-65)47(51)52)56-50(69)41-23-54-64-18-14-43(57-48(41)64)63-28-40-20-39(63)31-71-40/h8,11,14,18-19,21-23,27,29,32-34,36,39-40,47H,3-7,9-10,12-13,15-17,20,24-26,28,30-31H2,1-2H3,(H,55,68)(H,56,69)/t32?,34-,36?,39+,40+/m0/s1.
What are the key properties of ethyl 2-[5-[[(3S)-1-[5-[4-[[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate?
ethyl 2-[5-[[(3S)-1-[5-[4-[[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate has a molecular weight of 980.13 g/mol, XLogP of 5.65, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[(3S)-1-[5-[4-[[[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 169214670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).