2-[4-[8-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile

C₂₃H₁₈ClF₃N₈O₂ — CID 157025767

About 2-[4-[8-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile

2-[4-[8-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile (PubChem CID 157025767) has the molecular formula C₂₃H₁₈ClF₃N₈O₂ and a molecular weight of 530.90 g/mol. Its IUPAC name is 2-[4-[8-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[8-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
• PubChem CID: 157025767
• Molecular Formula: C₂₃H₁₈ClF₃N₈O₂
• Molecular Weight: 530.90 g/mol
• Exact Mass: 530.12
• IUPAC Name: 2-[4-[8-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
• SMILES: N#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)N5CC[C@@H](O)C5)c(Cl)c4)nccn23)c(C(F)(F)F)n1
• InChI: InChI=1S/C23H18ClF3N8O2/c24-17-9-13(1-2-15(17)22(37)33-6-3-14(36)11-33)31-20-21-30-10-18(35(21)8-5-29-20)16-12-34(7-4-28)32-19(16)23(25,26)27/h1-2,5,8-10,12,14,36H,3,6-7,11H2,(H,29,31)/t14-/m1/s1
• InChIKey: QHZAQOWISBYYMU-CQSZACIVSA-N
• XLogP: 3.74
• TPSA: 124.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.90
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile?

The IUPAC name of 2-[4-[8-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile (CID 157025767) is 2-[4-[8-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile.

What is the SMILES notation for 2-[4-[8-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile?

The canonical SMILES for 2-[4-[8-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile is N#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)N5CC[C@@H](O)C5)c(Cl)c4)nccn23)c(C(F)(F)F)n1.

What is the InChIKey of 2-[4-[8-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile?

The InChIKey is QHZAQOWISBYYMU-CQSZACIVSA-N. The full InChI is InChI=1S/C23H18ClF3N8O2/c24-17-9-13(1-2-15(17)22(37)33-6-3-14(36)11-33)31-20-21-30-10-18(35(21)8-5-29-20)16-12-34(7-4-28)32-19(16)23(25,26)27/h1-2,5,8-10,12,14,36H,3,6-7,11H2,(H,29,31)/t14-/m1/s1.

What are the key properties of 2-[4-[8-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile?

2-[4-[8-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile has a molecular weight of 530.90 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 157025767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157025767 — identifiers, structure, computed properties (public domain)

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