N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide

C27H33F3N4O2 — CID 142459396

About N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide

N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide (PubChem CID 142459396) has the molecular formula C27H33F3N4O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
• PubChem CID: 142459396
• Molecular Formula: C27H33F3N4O2
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.26
• IUPAC Name: N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
• SMILES: COc1cccc(CC(C)(C)N2CCC(CN(CC(F)(F)F)C(=O)c3cc4ncccc4[nH]3)CC2)c1
• InChI: InChI=1S/C27H33F3N4O2/c1-26(2,16-20-6-4-7-21(14-20)36-3)34-12-9-19(10-13-34)17-33(18-27(28,29)30)25(35)24-15-23-22(32-24)8-5-11-31-23/h4-8,11,14-15,19,32H,9-10,12-13,16-18H2,1-3H3
• InChIKey: FQYTUZORBCQLSH-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?

The IUPAC name of N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide (CID 142459396) is N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide.

What is the SMILES notation for N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?

The canonical SMILES for N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide is COc1cccc(CC(C)(C)N2CCC(CN(CC(F)(F)F)C(=O)c3cc4ncccc4[nH]3)CC2)c1.

What is the InChIKey of N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?

The InChIKey is FQYTUZORBCQLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O2/c1-26(2,16-20-6-4-7-21(14-20)36-3)34-12-9-19(10-13-34)17-33(18-27(28,29)30)25(35)24-15-23-22(32-24)8-5-11-31-23/h4-8,11,14-15,19,32H,9-10,12-13,16-18H2,1-3H3.

What are the key properties of N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?

N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 142459396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).