(3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

C22H22F3N5O2 — CID 137281721

About (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

(3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (PubChem CID 137281721) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• PubChem CID: 137281721
• Molecular Formula: C22H22F3N5O2
• Molecular Weight: 445.45 g/mol
• Exact Mass: 445.17
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• SMILES: Cc1cc(Nc2nn([C@@H](CC#N)C3CC3)c3cc[nH]c(=O)c23)ccc1[C@@](C)(O)C(F)(F)F
• InChI: InChI=1S/C22H22F3N5O2/c1-12-11-14(5-6-15(12)21(2,32)22(23,24)25)28-19-18-17(8-10-27-20(18)31)30(29-19)16(7-9-26)13-3-4-13/h5-6,8,10-11,13,16,32H,3-4,7H2,1-2H3,(H,27,31)(H,28,29)/t16-,21+/m0/s1
• InChIKey: WTRVZENWXUARKS-HRAATJIYSA-N
• XLogP: 4.41
• TPSA: 106.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.45
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (CID 137281721) is (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is Cc1cc(Nc2nn([C@@H](CC#N)C3CC3)c3cc[nH]c(=O)c23)ccc1[C@@](C)(O)C(F)(F)F.

What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The InChIKey is WTRVZENWXUARKS-HRAATJIYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-12-11-14(5-6-15(12)21(2,32)22(23,24)25)28-19-18-17(8-10-27-20(18)31)30(29-19)16(7-9-26)13-3-4-13/h5-6,8,10-11,13,16,32H,3-4,7H2,1-2H3,(H,27,31)(H,28,29)/t16-,21+/m0/s1.

What are the key properties of (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

(3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile has a molecular weight of 445.45 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 137281721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).