(3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate

C27H26F2N8O2 — CID 53379456

About (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate

(3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 53379456) has the molecular formula C27H26F2N8O2 and a molecular weight of 532.56 g/mol. Its IUPAC name is (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 53379456
• Molecular Formula: C27H26F2N8O2
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.21
• IUPAC Name: (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)OCc3ccc(F)c(F)c3)CC2)C1
• InChI: InChI=1S/C27H26F2N8O2/c28-22-2-1-18(11-23(22)29)14-39-26(38)35-9-4-20(5-10-35)36-15-27(16-36,6-7-30)37-13-19(12-34-37)24-21-3-8-31-25(21)33-17-32-24/h1-3,8,11-13,17,20H,4-6,9-10,14-16H2,(H,31,32,33)
• InChIKey: VVQUAIQZDUTVDP-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 115.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate (CID 53379456) is (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)OCc3ccc(F)c(F)c3)CC2)C1.

What is the InChIKey of (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?

The InChIKey is VVQUAIQZDUTVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N8O2/c28-22-2-1-18(11-23(22)29)14-39-26(38)35-9-4-20(5-10-35)36-15-27(16-36,6-7-30)37-13-19(12-34-37)24-21-3-8-31-25(21)33-17-32-24/h1-3,8,11-13,17,20H,4-6,9-10,14-16H2,(H,31,32,33).

What are the key properties of (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?

(3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 532.56 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53379456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).