4-[[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C23H26F3N9O — CID 123712745

About 4-[[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

4-[[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 123712745) has the molecular formula C23H26F3N9O and a molecular weight of 501.52 g/mol. Its IUPAC name is 4-[[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
• PubChem CID: 123712745
• Molecular Formula: C23H26F3N9O
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.22
• IUPAC Name: 4-[[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(CN2CCN(C(=O)NCC(F)(F)F)CC2)C1
• InChI: InChI=1S/C23H26F3N9O/c24-23(25,26)14-29-21(36)34-7-5-33(6-8-34)12-16-9-22(10-16,2-3-27)35-13-17(11-32-35)19-18-1-4-28-20(18)31-15-30-19/h1,4,11,13,15-16H,2,5-10,12,14H2,(H,29,36)(H,28,30,31)
• InChIKey: PUKWGVMLZCTTSR-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 118.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?

The IUPAC name of 4-[[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 123712745) is 4-[[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(CN2CCN(C(=O)NCC(F)(F)F)CC2)C1.

What is the InChIKey of 4-[[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?

The InChIKey is PUKWGVMLZCTTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N9O/c24-23(25,26)14-29-21(36)34-7-5-33(6-8-34)12-16-9-22(10-16,2-3-27)35-13-17(11-32-35)19-18-1-4-28-20(18)31-15-30-19/h1,4,11,13,15-16H,2,5-10,12,14H2,(H,29,36)(H,28,30,31).

What are the key properties of 4-[[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?

4-[[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 501.52 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 123712745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).