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

C21H14ClF4N5O2 — CID 118478962

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

2-chloro-3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (PubChem CID 118478962) has the molecular formula C21H14ClF4N5O2 and a molecular weight of 479.82 g/mol. Its IUPAC name is 2-chloro-3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
• PubChem CID: 118478962
• Molecular Formula: C21H14ClF4N5O2
• Molecular Weight: 479.82 g/mol
• Exact Mass: 479.08
• IUPAC Name: 2-chloro-3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
• SMILES: C[C@H](Oc1ccc(C#N)c(Cl)c1C(=O)N1Cc2cn(-c3ccc(F)cn3)nc2C1)C(F)(F)F
• InChI: InChI=1S/C21H14ClF4N5O2/c1-11(21(24,25)26)33-16-4-2-12(6-27)19(22)18(16)20(32)30-8-13-9-31(29-15(13)10-30)17-5-3-14(23)7-28-17/h2-5,7,9,11H,8,10H2,1H3/t11-/m0/s1
• InChIKey: MKIWATPNTUGKEL-NSHDSACASA-N
• XLogP: 4.42
• TPSA: 84.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.82
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-(5-fluoro-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-chloro-3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (CID 118478962) is 2-chloro-3-[2-(5-fluoro-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-chloro-3-[2-(5-fluoro-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-chloro-3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is C[C@H](Oc1ccc(C#N)c(Cl)c1C(=O)N1Cc2cn(-c3ccc(F)cn3)nc2C1)C(F)(F)F.

What is the InChIKey of 2-chloro-3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?

The InChIKey is MKIWATPNTUGKEL-NSHDSACASA-N. The full InChI is InChI=1S/C21H14ClF4N5O2/c1-11(21(24,25)26)33-16-4-2-12(6-27)19(22)18(16)20(32)30-8-13-9-31(29-15(13)10-30)17-5-3-14(23)7-28-17/h2-5,7,9,11H,8,10H2,1H3/t11-/m0/s1.

What are the key properties of 2-chloro-3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?

2-chloro-3-[2-(5-fluoro-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 479.82 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[2-(5-fluoro-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 118478962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).