(4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one

C51H62F4N12O6 — CID 175874034

IUPAC(4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
SMILESCCc1cnn2c(NCc3ccc(=O)n(CCOCCOCCCc4cc(-c5cnc([C@H](C)Nc6nccc(N7C(=O)OC[C@@H]7[C@H](C)F)n6)cc5C)cc(C(F)(F)F)n4)c3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C51H62F4N12O6/c1-5-36-28-59-67-45(26-46(62-48(36)67)65-16-7-6-10-39(65)14-18-68)58-27-35-11-12-47(69)64(30-35)17-20-72-22-21-71-19-8-9-38-24-37(25-43(61-38)51(53,54)55)40-29-57-41(23-32(40)2)34(4)60-49-56-15-13-44(63-49)66-42(33(3)52)31-73-50(66)70/h11-13,15,23-26,28-30,33-34,39,42,58,68H,5-10,14,16-22,27,31H2,1-4H3,(H,56,60,63)/t33-,34-,39-,42+/m0/s1
InChIKeyFPESRKVCLCFQFG-PBJZZGSXSA-N
MW1015.13 g/mol
LogP7.90
Rot. Bonds23

About (4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one

(4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one (PubChem CID 175874034) has the molecular formula C51H62F4N12O6 and a molecular weight of 1015.13 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
PubChem CID175874034
Molecular FormulaC51H62F4N12O6
Molecular Weight1015.13 g/mol
Exact Mass1014.49
IUPAC Name(4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
SMILESCCc1cnn2c(NCc3ccc(=O)n(CCOCCOCCCc4cc(-c5cnc([C@H](C)Nc6nccc(N7C(=O)OC[C@@H]7[C@H](C)F)n6)cc5C)cc(C(F)(F)F)n4)c3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C51H62F4N12O6/c1-5-36-28-59-67-45(26-46(62-48(36)67)65-16-7-6-10-39(65)14-18-68)58-27-35-11-12-47(69)64(30-35)17-20-72-22-21-71-19-8-9-38-24-37(25-43(61-38)51(53,54)55)40-29-57-41(23-32(40)2)34(4)60-49-56-15-13-44(63-49)66-42(33(3)52)31-73-50(66)70/h11-13,15,23-26,28-30,33-34,39,42,58,68H,5-10,14,16-22,27,31H2,1-4H3,(H,56,60,63)/t33-,34-,39-,42+/m0/s1
InChIKeyFPESRKVCLCFQFG-PBJZZGSXSA-N
XLogP7.90
TPSA199.28 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.13
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one (CID 175874034) is (4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one is CCc1cnn2c(NCc3ccc(=O)n(CCOCCOCCCc4cc(-c5cnc([C@H](C)Nc6nccc(N7C(=O)OC[C@@H]7[C@H](C)F)n6)cc5C)cc(C(F)(F)F)n4)c3)cc(N3CCCC[C@H]3CCO)nc12.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
The InChIKey is FPESRKVCLCFQFG-PBJZZGSXSA-N. The full InChI is InChI=1S/C51H62F4N12O6/c1-5-36-28-59-67-45(26-46(62-48(36)67)65-16-7-6-10-39(65)14-18-68)58-27-35-11-12-47(69)64(30-35)17-20-72-22-21-71-19-8-9-38-24-37(25-43(61-38)51(53,54)55)40-29-57-41(23-32(40)2)34(4)60-49-56-15-13-44(63-49)66-42(33(3)52)31-73-50(66)70/h11-13,15,23-26,28-30,33-34,39,42,58,68H,5-10,14,16-22,27,31H2,1-4H3,(H,56,60,63)/t33-,34-,39-,42+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one has a molecular weight of 1015.13 g/mol, XLogP of 7.90, 23 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 175874034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).