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

C23H20F3N5O3 — CID 118478964

IUPAC2-methoxy-3-[2-(3-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESCOc1c(C#N)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1Cc2cn(-c3ncccc3C)nc2C1
InChIInChI=1S/C23H20F3N5O3/c1-13-5-4-8-28-21(13)31-11-16-10-30(12-17(16)29-31)22(32)19-18(34-14(2)23(24,25)26)7-6-15(9-27)20(19)33-3/h4-8,11,14H,10,12H2,1-3H3/t14-/m0/s1
InChIKeyHAEJVGDWWMOQBY-AWEZNQCLSA-N
MW471.44 g/mol
LogP3.94
Rot. Bonds5

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

2-methoxy-3-[2-(3-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (PubChem CID 118478964) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-methoxy-3-[2-(3-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-methoxy-3-[2-(3-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
PubChem CID118478964
Molecular FormulaC23H20F3N5O3
Molecular Weight471.44 g/mol
Exact Mass471.15
IUPAC Name2-methoxy-3-[2-(3-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESCOc1c(C#N)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1Cc2cn(-c3ncccc3C)nc2C1
InChIInChI=1S/C23H20F3N5O3/c1-13-5-4-8-28-21(13)31-11-16-10-30(12-17(16)29-31)22(32)19-18(34-14(2)23(24,25)26)7-6-15(9-27)20(19)33-3/h4-8,11,14H,10,12H2,1-3H3/t14-/m0/s1
InChIKeyHAEJVGDWWMOQBY-AWEZNQCLSA-N
XLogP3.94
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[2-(3-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The IUPAC name of 2-methoxy-3-[2-(3-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (CID 118478964) is 2-methoxy-3-[2-(3-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-methoxy-3-[2-(3-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-methoxy-3-[2-(3-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-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(-c3ncccc3C)nc2C1.
What is the InChIKey of 2-methoxy-3-[2-(3-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The InChIKey is HAEJVGDWWMOQBY-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20F3N5O3/c1-13-5-4-8-28-21(13)31-11-16-10-30(12-17(16)29-31)22(32)19-18(34-14(2)23(24,25)26)7-6-15(9-27)20(19)33-3/h4-8,11,14H,10,12H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-methoxy-3-[2-(3-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
2-methoxy-3-[2-(3-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile has a molecular weight of 471.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[2-(3-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 118478964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).