tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

C28H26F4N6O4 — CID 126655352

IUPACtert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CCC[C@@](O)(C(F)(F)F)C4)n3)c2C1=O
InChIInChI=1S/C28H26F4N6O4/c1-26(2,3)42-25(40)37-14-19-23(24(37)39)20(12-18(34-19)22-16(13-33)6-4-7-17(22)29)38-11-8-21(35-38)36-10-5-9-27(41,15-36)28(30,31)32/h4,6-8,11-12,41H,5,9-10,14-15H2,1-3H3/t27-/m0/s1
InChIKeyPSVMLAODDPWZHT-MHZLTWQESA-N
MW586.55 g/mol
LogP4.73
Rot. Bonds3

About tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 126655352) has the molecular formula C28H26F4N6O4 and a molecular weight of 586.55 g/mol. Its IUPAC name is tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID126655352
Molecular FormulaC28H26F4N6O4
Molecular Weight586.55 g/mol
Exact Mass586.20
IUPAC Nametert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CCC[C@@](O)(C(F)(F)F)C4)n3)c2C1=O
InChIInChI=1S/C28H26F4N6O4/c1-26(2,3)42-25(40)37-14-19-23(24(37)39)20(12-18(34-19)22-16(13-33)6-4-7-17(22)29)38-11-8-21(35-38)36-10-5-9-27(41,15-36)28(30,31)32/h4,6-8,11-12,41H,5,9-10,14-15H2,1-3H3/t27-/m0/s1
InChIKeyPSVMLAODDPWZHT-MHZLTWQESA-N
XLogP4.73
TPSA124.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate (CID 126655352) is tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CCC[C@@](O)(C(F)(F)F)C4)n3)c2C1=O.
What is the InChIKey of tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is PSVMLAODDPWZHT-MHZLTWQESA-N. The full InChI is InChI=1S/C28H26F4N6O4/c1-26(2,3)42-25(40)37-14-19-23(24(37)39)20(12-18(34-19)22-16(13-33)6-4-7-17(22)29)38-11-8-21(35-38)36-10-5-9-27(41,15-36)28(30,31)32/h4,6-8,11-12,41H,5,9-10,14-15H2,1-3H3/t27-/m0/s1.
What are the key properties of tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 586.55 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126655352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).