2-[[(3S,4S)-4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine

C32H29ClF4N8O3 — CID 176849346

About 2-[[(3S,4S)-4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine

2-[[(3S,4S)-4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine (PubChem CID 176849346) has the molecular formula C32H29ClF4N8O3 and a molecular weight of 685.08 g/mol. Its IUPAC name is 2-[[(3S,4S)-4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-[[(3S,4S)-4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine
• PubChem CID: 176849346
• Molecular Formula: C32H29ClF4N8O3
• Molecular Weight: 685.08 g/mol
• Exact Mass: 684.20
• IUPAC Name: 2-[[(3S,4S)-4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine
• SMILES: C[C@]1(c2ccc(Cl)cn2)Oc2cccc([C@@H]3CCN(Cc4nc5cc(-c6n[nH]c(C(F)(F)F)n6)cnc5n4C[C@@H]4CCO4)C[C@H]3F)c2O1
• InChI: InChI=1S/C32H29ClF4N8O3/c1-31(25-6-5-18(33)13-38-25)47-24-4-2-3-21(27(24)48-31)20-7-9-44(15-22(20)34)16-26-40-23-11-17(28-41-30(43-42-28)32(35,36)37)12-39-29(23)45(26)14-19-8-10-46-19/h2-6,11-13,19-20,22H,7-10,14-16H2,1H3,(H,41,42,43)/t19-,20-,22+,31-/m0/s1
• InChIKey: GUHTULAWKVVXKP-JFEAUXDGSA-N
• XLogP: 6.04
• TPSA: 116.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.08
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine?

The IUPAC name of 2-[[(3S,4S)-4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine (CID 176849346) is 2-[[(3S,4S)-4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine.

What is the SMILES notation for 2-[[(3S,4S)-4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine?

The canonical SMILES for 2-[[(3S,4S)-4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine is C[C@]1(c2ccc(Cl)cn2)Oc2cccc([C@@H]3CCN(Cc4nc5cc(-c6n[nH]c(C(F)(F)F)n6)cnc5n4C[C@@H]4CCO4)C[C@H]3F)c2O1.

What is the InChIKey of 2-[[(3S,4S)-4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine?

The InChIKey is GUHTULAWKVVXKP-JFEAUXDGSA-N. The full InChI is InChI=1S/C32H29ClF4N8O3/c1-31(25-6-5-18(33)13-38-25)47-24-4-2-3-21(27(24)48-31)20-7-9-44(15-22(20)34)16-26-40-23-11-17(28-41-30(43-42-28)32(35,36)37)12-39-29(23)45(26)14-19-8-10-46-19/h2-6,11-13,19-20,22H,7-10,14-16H2,1H3,(H,41,42,43)/t19-,20-,22+,31-/m0/s1.

What are the key properties of 2-[[(3S,4S)-4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine?

2-[[(3S,4S)-4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine has a molecular weight of 685.08 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,4S)-4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 176849346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).