4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3,5-difluoro-2-pyridinyl)piperidine-1-carboxamide

C25H24F2N10O — CID 67392315

About 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3,5-difluoro-2-pyridinyl)piperidine-1-carboxamide

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3,5-difluoro-2-pyridinyl)piperidine-1-carboxamide (PubChem CID 67392315) has the molecular formula C25H24F2N10O and a molecular weight of 518.53 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-(3,5-difluoro-2-pyridinyl)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-(3,5-difluoro-2-pyridinyl)piperidine-1-carboxamide
• PubChem CID: 67392315
• Molecular Formula: C25H24F2N10O
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.21
• IUPAC Name: 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3,5-difluoro-2-pyridinyl)piperidine-1-carboxamide
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ncc(F)cc3F)CC2)C1
• InChI: InChI=1S/C25H24F2N10O/c26-17-9-20(27)23(30-11-17)34-24(38)35-7-2-18(3-8-35)36-13-25(14-36,4-5-28)37-12-16(10-33-37)21-19-1-6-29-22(19)32-15-31-21/h1,6,9-12,15,18H,2-4,7-8,13-14H2,(H,29,31,32)(H,30,34,38)
• InChIKey: YQEIDFOUOVKUSQ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 131.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(3,5-difluoro-2-pyridinyl)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-(3,5-difluoro-2-pyridinyl)piperidine-1-carboxamide (CID 67392315) is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3,5-difluoro-2-pyridinyl)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-(3,5-difluoro-2-pyridinyl)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-(3,5-difluoro-2-pyridinyl)piperidine-1-carboxamide is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ncc(F)cc3F)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-(3,5-difluoro-2-pyridinyl)piperidine-1-carboxamide?

The InChIKey is YQEIDFOUOVKUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N10O/c26-17-9-20(27)23(30-11-17)34-24(38)35-7-2-18(3-8-35)36-13-25(14-36,4-5-28)37-12-16(10-33-37)21-19-1-6-29-22(19)32-15-31-21/h1,6,9-12,15,18H,2-4,7-8,13-14H2,(H,29,31,32)(H,30,34,38).

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-(3,5-difluoro-2-pyridinyl)piperidine-1-carboxamide?

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3,5-difluoro-2-pyridinyl)piperidine-1-carboxamide has a molecular weight of 518.53 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3,5-difluoro-2-pyridinyl)piperidine-1-carboxamide is sourced from PubChem (CID 67392315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).