5-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(1-cyclopropyl-2,2,2-trifluoroethyl)pyrazine-2-carboxamide

C24H21F3N10O — CID 78016246

About 5-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(1-cyclopropyl-2,2,2-trifluoroethyl)pyrazine-2-carboxamide

5-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(1-cyclopropyl-2,2,2-trifluoroethyl)pyrazine-2-carboxamide (PubChem CID 78016246) has the molecular formula C24H21F3N10O and a molecular weight of 522.50 g/mol. Its IUPAC name is 5-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(1-cyclopropyl-2,2,2-trifluoroethyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(1-cyclopropyl-2,2,2-trifluoroethyl)pyrazine-2-carboxamide
• PubChem CID: 78016246
• Molecular Formula: C24H21F3N10O
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.19
• IUPAC Name: 5-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(1-cyclopropyl-2,2,2-trifluoroethyl)pyrazine-2-carboxamide
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(c2cnc(C(=O)NC(C3CC3)C(F)(F)F)cn2)C1
• InChI: InChI=1S/C24H21F3N10O/c25-24(26,27)20(14-1-2-14)35-22(38)17-8-31-18(9-30-17)36-11-23(12-36,4-5-28)37-10-15(7-34-37)19-16-3-6-29-21(16)33-13-32-19/h3,6-10,13-14,20H,1-2,4,11-12H2,(H,35,38)(H,29,32,33)
• InChIKey: APPCBFIUGGQXPP-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 141.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.50
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(1-cyclopropyl-2,2,2-trifluoroethyl)pyrazine-2-carboxamide?

The IUPAC name of 5-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(1-cyclopropyl-2,2,2-trifluoroethyl)pyrazine-2-carboxamide (CID 78016246) is 5-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(1-cyclopropyl-2,2,2-trifluoroethyl)pyrazine-2-carboxamide.

What is the SMILES notation for 5-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(1-cyclopropyl-2,2,2-trifluoroethyl)pyrazine-2-carboxamide?

The canonical SMILES for 5-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(1-cyclopropyl-2,2,2-trifluoroethyl)pyrazine-2-carboxamide is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(c2cnc(C(=O)NC(C3CC3)C(F)(F)F)cn2)C1.

What is the InChIKey of 5-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(1-cyclopropyl-2,2,2-trifluoroethyl)pyrazine-2-carboxamide?

The InChIKey is APPCBFIUGGQXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N10O/c25-24(26,27)20(14-1-2-14)35-22(38)17-8-31-18(9-30-17)36-11-23(12-36,4-5-28)37-10-15(7-34-37)19-16-3-6-29-21(16)33-13-32-19/h3,6-10,13-14,20H,1-2,4,11-12H2,(H,35,38)(H,29,32,33).

What are the key properties of 5-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(1-cyclopropyl-2,2,2-trifluoroethyl)pyrazine-2-carboxamide?

5-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(1-cyclopropyl-2,2,2-trifluoroethyl)pyrazine-2-carboxamide has a molecular weight of 522.50 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(1-cyclopropyl-2,2,2-trifluoroethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 78016246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).