propyl 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C31H30F4N8O3 — CID 138597581

About propyl 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

propyl 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138597581) has the molecular formula C31H30F4N8O3 and a molecular weight of 638.63 g/mol. Its IUPAC name is propyl 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: propyl 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 138597581
• Molecular Formula: C31H30F4N8O3
• Molecular Weight: 638.63 g/mol
• Exact Mass: 638.24
• IUPAC Name: propyl 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: CCCOC(=O)c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(C3CCN(C(=O)c4ccnc(C(F)(F)F)c4F)CC3)C2)c1
• InChI: InChI=1S/C31H30F4N8O3/c1-2-13-46-29(45)23-15-39-27-21(3-10-38-27)24(23)19-14-40-43(16-19)30(7-8-36)17-42(18-30)20-5-11-41(12-6-20)28(44)22-4-9-37-26(25(22)32)31(33,34)35/h3-4,9-10,14-16,20H,2,5-7,11-13,17-18H2,1H3,(H,38,39)
• InChIKey: LPUXMDMPKYUWKO-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 133.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.63
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propyl 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of propyl 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138597581) is propyl 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for propyl 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for propyl 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCCOC(=O)c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(C3CCN(C(=O)c4ccnc(C(F)(F)F)c4F)CC3)C2)c1.

What is the InChIKey of propyl 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is LPUXMDMPKYUWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N8O3/c1-2-13-46-29(45)23-15-39-27-21(3-10-38-27)24(23)19-14-40-43(16-19)30(7-8-36)17-42(18-30)20-5-11-41(12-6-20)28(44)22-4-9-37-26(25(22)32)31(33,34)35/h3-4,9-10,14-16,20H,2,5-7,11-13,17-18H2,1H3,(H,38,39).

What are the key properties of propyl 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

propyl 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 638.63 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[1-[3-(cyanomethyl)-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138597581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).