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

C47H54F4N12O4 — CID 175874000

IUPAC(4R)-3-[2-[[(1S)-1-[5-[2-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]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(OCCCc4cc(-c5cnc([C@H](C)Nc6nccc(N7C(=O)OC[C@@H]7[C@H](C)F)n6)cc5C)cc(C(F)(F)F)n4)nc3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C47H54F4N12O4/c1-5-32-25-56-63-41(22-42(59-44(32)63)61-16-7-6-10-35(61)14-17-64)54-23-31-11-12-43(55-24-31)66-18-8-9-34-20-33(21-39(58-34)47(49,50)51)36-26-53-37(19-28(36)2)30(4)57-45-52-15-13-40(60-45)62-38(29(3)48)27-67-46(62)65/h11-13,15,19-22,24-26,29-30,35,38,54,64H,5-10,14,16-18,23,27H2,1-4H3,(H,52,57,60)/t29-,30-,35-,38+/m0/s1
InChIKeyVFVHBYGDJDWQHW-NZGRNOHGSA-N
MW927.02 g/mol
LogP8.48
Rot. Bonds18

About (4R)-3-[2-[[(1S)-1-[5-[2-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]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-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]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 175874000) has the molecular formula C47H54F4N12O4 and a molecular weight of 927.02 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[5-[2-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]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-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
PubChem CID175874000
Molecular FormulaC47H54F4N12O4
Molecular Weight927.02 g/mol
Exact Mass926.43
IUPAC Name(4R)-3-[2-[[(1S)-1-[5-[2-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]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(OCCCc4cc(-c5cnc([C@H](C)Nc6nccc(N7C(=O)OC[C@@H]7[C@H](C)F)n6)cc5C)cc(C(F)(F)F)n4)nc3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C47H54F4N12O4/c1-5-32-25-56-63-41(22-42(59-44(32)63)61-16-7-6-10-35(61)14-17-64)54-23-31-11-12-43(55-24-31)66-18-8-9-34-20-33(21-39(58-34)47(49,50)51)36-26-53-37(19-28(36)2)30(4)57-45-52-15-13-40(60-45)62-38(29(3)48)27-67-46(62)65/h11-13,15,19-22,24-26,29-30,35,38,54,64H,5-10,14,16-18,23,27H2,1-4H3,(H,52,57,60)/t29-,30-,35-,38+/m0/s1
InChIKeyVFVHBYGDJDWQHW-NZGRNOHGSA-N
XLogP8.48
TPSA180.94 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.02
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (4R)-3-[2-[[(1S)-1-[5-[2-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]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-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]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-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one (CID 175874000) is (4R)-3-[2-[[(1S)-1-[5-[2-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]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-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]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-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]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(OCCCc4cc(-c5cnc([C@H](C)Nc6nccc(N7C(=O)OC[C@@H]7[C@H](C)F)n6)cc5C)cc(C(F)(F)F)n4)nc3)cc(N3CCCC[C@H]3CCO)nc12.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[5-[2-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]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 VFVHBYGDJDWQHW-NZGRNOHGSA-N. The full InChI is InChI=1S/C47H54F4N12O4/c1-5-32-25-56-63-41(22-42(59-44(32)63)61-16-7-6-10-35(61)14-17-64)54-23-31-11-12-43(55-24-31)66-18-8-9-34-20-33(21-39(58-34)47(49,50)51)36-26-53-37(19-28(36)2)30(4)57-45-52-15-13-40(60-45)62-38(29(3)48)27-67-46(62)65/h11-13,15,19-22,24-26,29-30,35,38,54,64H,5-10,14,16-18,23,27H2,1-4H3,(H,52,57,60)/t29-,30-,35-,38+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[5-[2-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]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-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]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 927.02 g/mol, XLogP of 8.48, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-[5-[2-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]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 175874000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).