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

C22H18F3N5O2 — CID 118478963

IUPAC3-[2-(4-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESCc1ccnc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2O[C@@H](C)C(F)(F)F)C3)c1
InChIInChI=1S/C22H18F3N5O2/c1-13-5-6-27-20(7-13)30-11-16-10-29(12-18(16)28-30)21(31)17-8-15(9-26)3-4-19(17)32-14(2)22(23,24)25/h3-8,11,14H,10,12H2,1-2H3/t14-/m0/s1
InChIKeyIFPDEFGLECZFGN-AWEZNQCLSA-N
MW441.41 g/mol
LogP3.93
Rot. Bonds4

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

3-[2-(4-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (PubChem CID 118478963) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is 3-[2-(4-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[2-(4-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
PubChem CID118478963
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name3-[2-(4-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESCc1ccnc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2O[C@@H](C)C(F)(F)F)C3)c1
InChIInChI=1S/C22H18F3N5O2/c1-13-5-6-27-20(7-13)30-11-16-10-29(12-18(16)28-30)21(31)17-8-15(9-26)3-4-19(17)32-14(2)22(23,24)25/h3-8,11,14H,10,12H2,1-2H3/t14-/m0/s1
InChIKeyIFPDEFGLECZFGN-AWEZNQCLSA-N
XLogP3.93
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-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 3-[2-(4-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (CID 118478963) is 3-[2-(4-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 3-[2-(4-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 3-[2-(4-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is Cc1ccnc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2O[C@@H](C)C(F)(F)F)C3)c1.
What is the InChIKey of 3-[2-(4-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The InChIKey is IFPDEFGLECZFGN-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-13-5-6-27-20(7-13)30-11-16-10-29(12-18(16)28-30)21(31)17-8-15(9-26)3-4-19(17)32-14(2)22(23,24)25/h3-8,11,14H,10,12H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-[2-(4-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
3-[2-(4-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 441.41 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-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 118478963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).