(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

C27H32N8O4S — CID 67300241

IUPAC(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](OC(C)(C)C)C[C@H]4C(=O)O)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C27H32N8O4S/c1-16-12-22(32-31-16)29-24-20-6-5-11-35(20)33-26(30-24)40-19-9-7-17(8-10-19)28-23(36)15-34-14-18(39-27(2,3)4)13-21(34)25(37)38/h5-12,18,21H,13-15H2,1-4H3,(H,28,36)(H,37,38)(H2,29,30,31,32,33)/t18-,21+/m1/s1
InChIKeyLIUOTPJUKOAFLY-NQIIRXRSSA-N
MW564.67 g/mol
LogP3.94
Rot. Bonds9

About (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 67300241) has the molecular formula C27H32N8O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID67300241
Molecular FormulaC27H32N8O4S
Molecular Weight564.67 g/mol
Exact Mass564.23
IUPAC Name(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](OC(C)(C)C)C[C@H]4C(=O)O)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C27H32N8O4S/c1-16-12-22(32-31-16)29-24-20-6-5-11-35(20)33-26(30-24)40-19-9-7-17(8-10-19)28-23(36)15-34-14-18(39-27(2,3)4)13-21(34)25(37)38/h5-12,18,21H,13-15H2,1-4H3,(H,28,36)(H,37,38)(H2,29,30,31,32,33)/t18-,21+/m1/s1
InChIKeyLIUOTPJUKOAFLY-NQIIRXRSSA-N
XLogP3.94
TPSA149.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.67
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 67300241) is (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](OC(C)(C)C)C[C@H]4C(=O)O)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LIUOTPJUKOAFLY-NQIIRXRSSA-N. The full InChI is InChI=1S/C27H32N8O4S/c1-16-12-22(32-31-16)29-24-20-6-5-11-35(20)33-26(30-24)40-19-9-7-17(8-10-19)28-23(36)15-34-14-18(39-27(2,3)4)13-21(34)25(37)38/h5-12,18,21H,13-15H2,1-4H3,(H,28,36)(H,37,38)(H2,29,30,31,32,33)/t18-,21+/m1/s1.
What are the key properties of (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 564.67 g/mol, XLogP of 3.94, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67300241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).