3-[1-[[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine

C24H23ClF3N5 — CID 121380103

About 3-[1-[[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine

3-[1-[[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 121380103) has the molecular formula C24H23ClF3N5 and a molecular weight of 473.93 g/mol. Its IUPAC name is 3-[1-[[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[1-[[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 121380103
• Molecular Formula: C24H23ClF3N5
• Molecular Weight: 473.93 g/mol
• Exact Mass: 473.16
• IUPAC Name: 3-[1-[[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: Cc1[nH]c(-c2ccc(C(F)(F)F)c(Cl)c2)nc1CN1CCC(c2c[nH]c3ncccc23)CC1
• InChI: InChI=1S/C24H23ClF3N5/c1-14-21(32-22(31-14)16-4-5-19(20(25)11-16)24(26,27)28)13-33-9-6-15(7-10-33)18-12-30-23-17(18)3-2-8-29-23/h2-5,8,11-12,15H,6-7,9-10,13H2,1H3,(H,29,30)(H,31,32)
• InChIKey: VCGINKJSBHXSRP-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.93
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[1-[[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 121380103) is 3-[1-[[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[1-[[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[1-[[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine is Cc1[nH]c(-c2ccc(C(F)(F)F)c(Cl)c2)nc1CN1CCC(c2c[nH]c3ncccc23)CC1.

What is the InChIKey of 3-[1-[[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is VCGINKJSBHXSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5/c1-14-21(32-22(31-14)16-4-5-19(20(25)11-16)24(26,27)28)13-33-9-6-15(7-10-33)18-12-30-23-17(18)3-2-8-29-23/h2-5,8,11-12,15H,6-7,9-10,13H2,1H3,(H,29,30)(H,31,32).

What are the key properties of 3-[1-[[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine?

3-[1-[[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 473.93 g/mol, XLogP of 6.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 121380103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).