N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C23H21F3N6O3 — CID 118341240

About N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 118341240) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
• PubChem CID: 118341240
• Molecular Formula: C23H21F3N6O3
• Molecular Weight: 486.45 g/mol
• Exact Mass: 486.16
• IUPAC Name: N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
• SMILES: CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C(F)(F)F)n3)c2)c2cnccc21
• InChI: InChI=1S/C23H21F3N6O3/c1-22(2,13-33)32-11-17(16-10-27-5-3-18(16)32)21(35)14-7-15(9-28-8-14)29-20(34)12-31-6-4-19(30-31)23(24,25)26/h3-11,33H,12-13H2,1-2H3,(H,29,34)
• InChIKey: KLVVFVJYOFULLV-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 114.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.45
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?

The IUPAC name of N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 118341240) is N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?

The canonical SMILES for N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C(F)(F)F)n3)c2)c2cnccc21.

What is the InChIKey of N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?

The InChIKey is KLVVFVJYOFULLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-22(2,13-33)32-11-17(16-10-27-5-3-18(16)32)21(35)14-7-15(9-28-8-14)29-20(34)12-31-6-4-19(30-31)23(24,25)26/h3-11,33H,12-13H2,1-2H3,(H,29,34).

What are the key properties of N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?

N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 486.45 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 118341240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).