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

C21H15F4N5O2 — CID 118479316

IUPAC3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1)C(F)(F)F
InChIInChI=1S/C21H15F4N5O2/c1-12(21(23,24)25)32-19-3-2-13(6-26)4-17(19)20(31)29-9-14-10-30(28-18(14)11-29)16-5-15(22)7-27-8-16/h2-5,7-8,10,12H,9,11H2,1H3/t12-/m0/s1
InChIKeyDMRVMJNKRAGVQH-LBPRGKRZSA-N
MW445.38 g/mol
LogP3.76
Rot. Bonds4

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

3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (PubChem CID 118479316) has the molecular formula C21H15F4N5O2 and a molecular weight of 445.38 g/mol. Its IUPAC name is 3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
PubChem CID118479316
Molecular FormulaC21H15F4N5O2
Molecular Weight445.38 g/mol
Exact Mass445.12
IUPAC Name3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1)C(F)(F)F
InChIInChI=1S/C21H15F4N5O2/c1-12(21(23,24)25)32-19-3-2-13(6-26)4-17(19)20(31)29-9-14-10-30(28-18(14)11-29)16-5-15(22)7-27-8-16/h2-5,7-8,10,12H,9,11H2,1H3/t12-/m0/s1
InChIKeyDMRVMJNKRAGVQH-LBPRGKRZSA-N
XLogP3.76
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The IUPAC name of 3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (CID 118479316) is 3-[2-(5-fluoro-3-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 3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The canonical SMILES for 3-[2-(5-fluoro-3-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)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1)C(F)(F)F.
What is the InChIKey of 3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The InChIKey is DMRVMJNKRAGVQH-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H15F4N5O2/c1-12(21(23,24)25)32-19-3-2-13(6-26)4-17(19)20(31)29-9-14-10-30(28-18(14)11-29)16-5-15(22)7-27-8-16/h2-5,7-8,10,12H,9,11H2,1H3/t12-/m0/s1.
What are the key properties of 3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile has a molecular weight of 445.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 118479316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).