4-[3-ethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide

C26H28F3N9O — CID 155431060

About 4-[3-ethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide

4-[3-ethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide (PubChem CID 155431060) has the molecular formula C26H28F3N9O and a molecular weight of 539.57 g/mol. Its IUPAC name is 4-[3-ethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-ethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide
• PubChem CID: 155431060
• Molecular Formula: C26H28F3N9O
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.24
• IUPAC Name: 4-[3-ethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide
• SMILES: CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccncc3C(F)(F)F)CC2)C1
• InChI: InChI=1S/C26H28F3N9O/c1-2-25(38-13-17(11-34-38)22-19-3-8-31-23(19)33-16-32-22)14-37(15-25)18-5-9-36(10-6-18)24(39)35-21-4-7-30-12-20(21)26(27,28)29/h3-4,7-8,11-13,16,18H,2,5-6,9-10,14-15H2,1H3,(H,30,35,39)(H,31,32,33)
• InChIKey: QWHKAWBVUKGZCB-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 107.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide?

The IUPAC name of 4-[3-ethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide (CID 155431060) is 4-[3-ethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[3-ethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[3-ethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide is CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccncc3C(F)(F)F)CC2)C1.

What is the InChIKey of 4-[3-ethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide?

The InChIKey is QWHKAWBVUKGZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N9O/c1-2-25(38-13-17(11-34-38)22-19-3-8-31-23(19)33-16-32-22)14-37(15-25)18-5-9-36(10-6-18)24(39)35-21-4-7-30-12-20(21)26(27,28)29/h3-4,7-8,11-13,16,18H,2,5-6,9-10,14-15H2,1H3,(H,30,35,39)(H,31,32,33).

What are the key properties of 4-[3-ethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide?

4-[3-ethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide has a molecular weight of 539.57 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-ethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]piperidine-1-carboxamide is sourced from PubChem (CID 155431060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).