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

C22H23F3N6O — CID 137281777

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

(3S)-3-cyclopropyl-3-[3-[4-[(1S)-1-(ethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (PubChem CID 137281777) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[4-[(1S)-1-(ethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[4-[(1S)-1-(ethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• PubChem CID: 137281777
• Molecular Formula: C22H23F3N6O
• Molecular Weight: 444.46 g/mol
• Exact Mass: 444.19
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[4-[(1S)-1-(ethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• SMILES: CCN[C@@H](c1ccc(Nc2nn([C@@H](CC#N)C3CC3)c3cc[nH]c(=O)c23)cc1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N6O/c1-2-27-19(22(23,24)25)14-5-7-15(8-6-14)29-20-18-17(10-12-28-21(18)32)31(30-20)16(9-11-26)13-3-4-13/h5-8,10,12-13,16,19,27H,2-4,9H2,1H3,(H,28,32)(H,29,30)/t16-,19-/m0/s1
• InChIKey: DAPPJWVDRCNIOP-LPHOPBHVSA-N
• XLogP: 4.55
• TPSA: 98.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.46
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[4-[(1S)-1-(ethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (CID 137281777) is (3S)-3-cyclopropyl-3-[3-[4-[(1S)-1-(ethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

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

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[4-[(1S)-1-(ethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is CCN[C@@H](c1ccc(Nc2nn([C@@H](CC#N)C3CC3)c3cc[nH]c(=O)c23)cc1)C(F)(F)F.

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

The InChIKey is DAPPJWVDRCNIOP-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-2-27-19(22(23,24)25)14-5-7-15(8-6-14)29-20-18-17(10-12-28-21(18)32)31(30-20)16(9-11-26)13-3-4-13/h5-8,10,12-13,16,19,27H,2-4,9H2,1H3,(H,28,32)(H,29,30)/t16-,19-/m0/s1.

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

(3S)-3-cyclopropyl-3-[3-[4-[(1S)-1-(ethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile has a molecular weight of 444.46 g/mol, XLogP of 4.55, 8 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-[4-[(1S)-1-(ethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 137281777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).