3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile

C23H18F4N4O3 — CID 118479122

IUPAC3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESCOc1c(C#N)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1
InChIInChI=1S/C23H18F4N4O3/c1-13(23(25,26)27)34-19-8-7-14(9-28)21(33-2)20(19)22(32)30-10-15-11-31(29-17(15)12-30)18-6-4-3-5-16(18)24/h3-8,11,13H,10,12H2,1-2H3/t13-/m0/s1
InChIKeyUBXIUVGXYOECJU-ZDUSSCGKSA-N
MW474.41 g/mol
LogP4.38
Rot. Bonds5

About 3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile

3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (PubChem CID 118479122) has the molecular formula C23H18F4N4O3 and a molecular weight of 474.41 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
PubChem CID118479122
Molecular FormulaC23H18F4N4O3
Molecular Weight474.41 g/mol
Exact Mass474.13
IUPAC Name3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESCOc1c(C#N)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1
InChIInChI=1S/C23H18F4N4O3/c1-13(23(25,26)27)34-19-8-7-14(9-28)21(33-2)20(19)22(32)30-10-15-11-31(29-17(15)12-30)18-6-4-3-5-16(18)24/h3-8,11,13H,10,12H2,1-2H3/t13-/m0/s1
InChIKeyUBXIUVGXYOECJU-ZDUSSCGKSA-N
XLogP4.38
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The IUPAC name of 3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (CID 118479122) is 3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The canonical SMILES for 3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is COc1c(C#N)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1.
What is the InChIKey of 3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The InChIKey is UBXIUVGXYOECJU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H18F4N4O3/c1-13(23(25,26)27)34-19-8-7-14(9-28)21(33-2)20(19)22(32)30-10-15-11-31(29-17(15)12-30)18-6-4-3-5-16(18)24/h3-8,11,13H,10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile has a molecular weight of 474.41 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 118479122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).