(2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;(2S)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid

C40H40F8N10O3 — CID 162075404

About (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;(2S)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid

(2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;(2S)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid (PubChem CID 162075404) has the molecular formula C40H40F8N10O3 and a molecular weight of 860.81 g/mol. Its IUPAC name is (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;(2S)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;(2S)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid
• PubChem CID: 162075404
• Molecular Formula: C40H40F8N10O3
• Molecular Weight: 860.81 g/mol
• Exact Mass: 860.32
• IUPAC Name: (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;(2S)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid
• SMILES: Cc1nc(C(F)(F)F)cn1[C@@H](C)C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1nc(C(F)(F)F)cn1[C@@H](C)C(=O)O.Fc1ccc(-n2ncc3c2CCCN3)cc1
• InChI: InChI=1S/C20H19F4N5O.C12H12FN3.C8H9F3N2O2/c1-12(28-11-18(20(22,23)24)26-13(28)2)19(30)27-9-3-4-16-17(27)10-25-29(16)15-7-5-14(21)6-8-15;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-4(7(14)15)13-3-6(8(9,10)11)12-5(13)2/h5-8,10-12H,3-4,9H2,1-2H3;3-6,8,14H,1-2,7H2;3-4H,1-2H3,(H,14,15)/t12-;;4-/m0.0/s1
• InChIKey: ZBQGCLOYNCONTL-UMAGRLFMSA-N
• XLogP: 8.30
• TPSA: 140.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.81
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;(2S)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid?

The IUPAC name of (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;(2S)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid (CID 162075404) is (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;(2S)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid.

What is the SMILES notation for (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;(2S)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid?

The canonical SMILES for (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;(2S)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid is Cc1nc(C(F)(F)F)cn1[C@@H](C)C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1nc(C(F)(F)F)cn1[C@@H](C)C(=O)O.Fc1ccc(-n2ncc3c2CCCN3)cc1.

What is the InChIKey of (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;(2S)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid?

The InChIKey is ZBQGCLOYNCONTL-UMAGRLFMSA-N. The full InChI is InChI=1S/C20H19F4N5O.C12H12FN3.C8H9F3N2O2/c1-12(28-11-18(20(22,23)24)26-13(28)2)19(30)27-9-3-4-16-17(27)10-25-29(16)15-7-5-14(21)6-8-15;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-4(7(14)15)13-3-6(8(9,10)11)12-5(13)2/h5-8,10-12H,3-4,9H2,1-2H3;3-6,8,14H,1-2,7H2;3-4H,1-2H3,(H,14,15)/t12-;;4-/m0.0/s1.

What are the key properties of (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;(2S)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid?

(2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;(2S)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid has a molecular weight of 860.81 g/mol, XLogP of 8.30, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;(2S)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid is sourced from PubChem (CID 162075404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).