N-[(1S)-3-[2-(4-methoxyphenyl)propan-2-ylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide

C26H31F3N4O2 — CID 162608345

About N-[(1S)-3-[2-(4-methoxyphenyl)propan-2-ylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide

N-[(1S)-3-[2-(4-methoxyphenyl)propan-2-ylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide (PubChem CID 162608345) has the molecular formula C26H31F3N4O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[(1S)-3-[2-(4-methoxyphenyl)propan-2-ylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[2-(4-methoxyphenyl)propan-2-ylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
• PubChem CID: 162608345
• Molecular Formula: C26H31F3N4O2
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.24
• IUPAC Name: N-[(1S)-3-[2-(4-methoxyphenyl)propan-2-ylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
• SMILES: COc1ccc(C(C)(C)NC2CCC[C@H](N(CC(F)(F)F)C(=O)c3cc4ncccc4[nH]3)C2)cc1
• InChI: InChI=1S/C26H31F3N4O2/c1-25(2,17-9-11-20(35-3)12-10-17)32-18-6-4-7-19(14-18)33(16-26(27,28)29)24(34)23-15-22-21(31-23)8-5-13-30-22/h5,8-13,15,18-19,31-32H,4,6-7,14,16H2,1-3H3/t18?,19-/m0/s1
• InChIKey: OWENIIMYQRHTMY-GGYWPGCISA-N
• XLogP: 5.41
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[2-(4-methoxyphenyl)propan-2-ylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?

The IUPAC name of N-[(1S)-3-[2-(4-methoxyphenyl)propan-2-ylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide (CID 162608345) is N-[(1S)-3-[2-(4-methoxyphenyl)propan-2-ylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide.

What is the SMILES notation for N-[(1S)-3-[2-(4-methoxyphenyl)propan-2-ylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?

The canonical SMILES for N-[(1S)-3-[2-(4-methoxyphenyl)propan-2-ylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide is COc1ccc(C(C)(C)NC2CCC[C@H](N(CC(F)(F)F)C(=O)c3cc4ncccc4[nH]3)C2)cc1.

What is the InChIKey of N-[(1S)-3-[2-(4-methoxyphenyl)propan-2-ylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?

The InChIKey is OWENIIMYQRHTMY-GGYWPGCISA-N. The full InChI is InChI=1S/C26H31F3N4O2/c1-25(2,17-9-11-20(35-3)12-10-17)32-18-6-4-7-19(14-18)33(16-26(27,28)29)24(34)23-15-22-21(31-23)8-5-13-30-22/h5,8-13,15,18-19,31-32H,4,6-7,14,16H2,1-3H3/t18?,19-/m0/s1.

What are the key properties of N-[(1S)-3-[2-(4-methoxyphenyl)propan-2-ylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?

N-[(1S)-3-[2-(4-methoxyphenyl)propan-2-ylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide has a molecular weight of 488.55 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[2-(4-methoxyphenyl)propan-2-ylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 162608345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).