(4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[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]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

C55H70F4N12O8 — CID 175874101

IUPAC(4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[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]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(CCOCCOCCOCCOCCCc4cc(-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/C55H70F4N12O8/c1-5-40-32-63-71-49(30-50(66-52(40)71)69-16-7-6-10-43(69)14-18-72)62-31-39-11-12-51(73)68(34-39)17-20-76-22-24-78-26-25-77-23-21-75-19-8-9-42-28-41(29-47(65-42)55(57,58)59)44-33-61-45(27-36(44)2)38(4)64-53-60-15-13-48(67-53)70-46(37(3)56)35-79-54(70)74/h11-13,15,27-30,32-34,37-38,43,46,62,72H,5-10,14,16-26,31,35H2,1-4H3,(H,60,64,67)/t37-,38-,43-,46+/m0/s1
InChIKeyFFSVXMFNFBRTTR-GNXCUFSISA-N
MW1103.23 g/mol
LogP7.94
Rot. Bonds29

About (4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[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]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-[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]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 175874101) has the molecular formula C55H70F4N12O8 and a molecular weight of 1103.23 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[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]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-[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]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 CID175874101
Molecular FormulaC55H70F4N12O8
Molecular Weight1103.23 g/mol
Exact Mass1102.54
IUPAC Name(4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[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]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(CCOCCOCCOCCOCCCc4cc(-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/C55H70F4N12O8/c1-5-40-32-63-71-49(30-50(66-52(40)71)69-16-7-6-10-43(69)14-18-72)62-31-39-11-12-51(73)68(34-39)17-20-76-22-24-78-26-25-77-23-21-75-19-8-9-42-28-41(29-47(65-42)55(57,58)59)44-33-61-45(27-36(44)2)38(4)64-53-60-15-13-48(67-53)70-46(37(3)56)35-79-54(70)74/h11-13,15,27-30,32-34,37-38,43,46,62,72H,5-10,14,16-26,31,35H2,1-4H3,(H,60,64,67)/t37-,38-,43-,46+/m0/s1
InChIKeyFFSVXMFNFBRTTR-GNXCUFSISA-N
XLogP7.94
TPSA217.74 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.23
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[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]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-[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]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-[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]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 175874101) is (4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[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]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-[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]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-[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]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(CCOCCOCCOCCOCCCc4cc(-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-[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]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 FFSVXMFNFBRTTR-GNXCUFSISA-N. The full InChI is InChI=1S/C55H70F4N12O8/c1-5-40-32-63-71-49(30-50(66-52(40)71)69-16-7-6-10-43(69)14-18-72)62-31-39-11-12-51(73)68(34-39)17-20-76-22-24-78-26-25-77-23-21-75-19-8-9-42-28-41(29-47(65-42)55(57,58)59)44-33-61-45(27-36(44)2)38(4)64-53-60-15-13-48(67-53)70-46(37(3)56)35-79-54(70)74/h11-13,15,27-30,32-34,37-38,43,46,62,72H,5-10,14,16-26,31,35H2,1-4H3,(H,60,64,67)/t37-,38-,43-,46+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[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]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-[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]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 1103.23 g/mol, XLogP of 7.94, 29 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-[5-[2-[3-[2-[2-[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]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 175874101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).