3-cyclopropyl-3-[3-[[(1S)-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

C22H20F3N5O2 — CID 137281843

About 3-cyclopropyl-3-[3-[[(1S)-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

3-cyclopropyl-3-[3-[[(1S)-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (PubChem CID 137281843) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[(1S)-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[3-[[(1S)-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• PubChem CID: 137281843
• Molecular Formula: C22H20F3N5O2
• Molecular Weight: 443.43 g/mol
• Exact Mass: 443.16
• IUPAC Name: 3-cyclopropyl-3-[3-[[(1S)-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• SMILES: N#CCC(C1CC1)n1nc(Nc2ccc3c(c2)CC[C@@]3(O)C(F)(F)F)c2c(=O)[nH]ccc21
• InChI: InChI=1S/C22H20F3N5O2/c23-22(24,25)21(32)8-5-13-11-14(3-4-15(13)21)28-19-18-17(7-10-27-20(18)31)30(29-19)16(6-9-26)12-1-2-12/h3-4,7,10-12,16,32H,1-2,5-6,8H2,(H,27,31)(H,28,29)/t16?,21-/m0/s1
• InChIKey: AGFXWLQMNJKGNT-MRNPHLECSA-N
• XLogP: 4.03
• TPSA: 106.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.43
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[(1S)-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The IUPAC name of 3-cyclopropyl-3-[3-[[(1S)-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (CID 137281843) is 3-cyclopropyl-3-[3-[[(1S)-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

What is the SMILES notation for 3-cyclopropyl-3-[3-[[(1S)-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The canonical SMILES for 3-cyclopropyl-3-[3-[[(1S)-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is N#CCC(C1CC1)n1nc(Nc2ccc3c(c2)CC[C@@]3(O)C(F)(F)F)c2c(=O)[nH]ccc21.

What is the InChIKey of 3-cyclopropyl-3-[3-[[(1S)-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The InChIKey is AGFXWLQMNJKGNT-MRNPHLECSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c23-22(24,25)21(32)8-5-13-11-14(3-4-15(13)21)28-19-18-17(7-10-27-20(18)31)30(29-19)16(6-9-26)12-1-2-12/h3-4,7,10-12,16,32H,1-2,5-6,8H2,(H,27,31)(H,28,29)/t16?,21-/m0/s1.

What are the key properties of 3-cyclopropyl-3-[3-[[(1S)-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

3-cyclopropyl-3-[3-[[(1S)-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile has a molecular weight of 443.43 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[3-[[(1S)-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 137281843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).