About tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tris([(3S)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol);[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol
tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tris([(3S)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol);[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol (PubChem CID 157069262) has the molecular formula C78H94ClF2N21O16
and a molecular weight of 1655.19 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tris([(3S)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol);[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol.
Analyze tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tris([(3S)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol);[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol with MolForge
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What is the IUPAC name of tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tris([(3S)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol);[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol?
The IUPAC name of tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tris([(3S)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol);[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol (CID 157069262) is tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tris([(3S)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol);[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol.
What is the SMILES notation for tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tris([(3S)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol);[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol?
The canonical SMILES for tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tris([(3S)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol);[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CCOC[C@@H]4CO)n3)c2C1=O.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.OC[C@@H]1COCCN1c1ccn[nH]1.OC[C@H]1COCCN1c1ccn[nH]1.OC[C@H]1COCCN1c1ccn[nH]1.OC[C@H]1COCCN1c1ccn[nH]1.
What is the InChIKey of tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tris([(3S)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol);[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol?
The InChIKey is ACFSJHRYQFYIRV-GRVUHZJNSA-N. The full InChI is InChI=1S/C27H27FN6O5.C19H15ClFN3O3.4C8H13N3O2/c1-27(2,3)39-26(37)33-13-20-24(25(33)36)21(11-19(30-20)23-16(12-29)5-4-6-18(23)28)34-8-7-22(31-34)32-9-10-38-15-17(32)14-35;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;4*12-5-7-6-13-4-3-11(7)8-1-2-9-10-8/h4-8,11,17,35H,9-10,13-15H2,1-3H3;4-7H,9H2,1-3H3;4*1-2,7,12H,3-6H2,(H,9,10)/t17-;;4*7-/m0.1000/s1.
What are the key properties of tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tris([(3S)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol);[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol?
tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tris([(3S)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol);[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol has a molecular weight of 1655.19 g/mol, XLogP of 5.77, 13 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tris([(3S)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol);[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol is sourced from PubChem (CID 157069262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).