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

C26H25F2N9O — CID 67391549

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

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide (PubChem CID 67391549) has the molecular formula C26H25F2N9O and a molecular weight of 517.54 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide
• PubChem CID: 67391549
• Molecular Formula: C26H25F2N9O
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.22
• IUPAC Name: 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccc(F)c(F)c3)CC2)C1
• InChI: InChI=1S/C26H25F2N9O/c27-21-2-1-18(11-22(21)28)34-25(38)35-9-4-19(5-10-35)36-14-26(15-36,6-7-29)37-13-17(12-33-37)23-20-3-8-30-24(20)32-16-31-23/h1-3,8,11-13,16,19H,4-6,9-10,14-15H2,(H,34,38)(H,30,31,32)
• InChIKey: YPAZKLQPBCGWIR-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 118.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	3.72
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]azetidin-1-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide?

The IUPAC name of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide (CID 67391549) is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide.

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

The canonical SMILES for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccc(F)c(F)c3)CC2)C1.

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

The InChIKey is YPAZKLQPBCGWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N9O/c27-21-2-1-18(11-22(21)28)34-25(38)35-9-4-19(5-10-35)36-14-26(15-36,6-7-29)37-13-17(12-33-37)23-20-3-8-30-24(20)32-16-31-23/h1-3,8,11-13,16,19H,4-6,9-10,14-15H2,(H,34,38)(H,30,31,32).

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

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 517.54 g/mol, XLogP of 3.72, 5 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]azetidin-1-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 67391549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).