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

C23H22F3N5O2 — CID 137281771

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

3-cyclopropyl-3-[4-oxo-3-[4-[(2S)-2-(trifluoromethyl)oxolan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (PubChem CID 137281771) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 3-cyclopropyl-3-[4-oxo-3-[4-[(2S)-2-(trifluoromethyl)oxolan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[4-oxo-3-[4-[(2S)-2-(trifluoromethyl)oxolan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• PubChem CID: 137281771
• Molecular Formula: C23H22F3N5O2
• Molecular Weight: 457.46 g/mol
• Exact Mass: 457.17
• IUPAC Name: 3-cyclopropyl-3-[4-oxo-3-[4-[(2S)-2-(trifluoromethyl)oxolan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• SMILES: N#CCC(C1CC1)n1nc(Nc2ccc([C@]3(C(F)(F)F)CCCO3)cc2)c2c(=O)[nH]ccc21
• InChI: InChI=1S/C23H22F3N5O2/c24-23(25,26)22(10-1-13-33-22)15-4-6-16(7-5-15)29-20-19-18(9-12-28-21(19)32)31(30-20)17(8-11-27)14-2-3-14/h4-7,9,12,14,17H,1-3,8,10,13H2,(H,28,32)(H,29,30)/t17?,22-/m0/s1
• InChIKey: SRJBZWDRDFVLBD-UGNFMNBCSA-N
• XLogP: 4.90
• TPSA: 95.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.46
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-cyclopropyl-3-[4-oxo-3-[4-[(2S)-2-(trifluoromethyl)oxolan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (CID 137281771) is 3-cyclopropyl-3-[4-oxo-3-[4-[(2S)-2-(trifluoromethyl)oxolan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

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

The canonical SMILES for 3-cyclopropyl-3-[4-oxo-3-[4-[(2S)-2-(trifluoromethyl)oxolan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is N#CCC(C1CC1)n1nc(Nc2ccc([C@]3(C(F)(F)F)CCCO3)cc2)c2c(=O)[nH]ccc21.

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

The InChIKey is SRJBZWDRDFVLBD-UGNFMNBCSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c24-23(25,26)22(10-1-13-33-22)15-4-6-16(7-5-15)29-20-19-18(9-12-28-21(19)32)31(30-20)17(8-11-27)14-2-3-14/h4-7,9,12,14,17H,1-3,8,10,13H2,(H,28,32)(H,29,30)/t17?,22-/m0/s1.

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

3-cyclopropyl-3-[4-oxo-3-[4-[(2S)-2-(trifluoromethyl)oxolan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile has a molecular weight of 457.46 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[4-oxo-3-[4-[(2S)-2-(trifluoromethyl)oxolan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 137281771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).