2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid

C26H20F6N8O2 — CID 87570434

About 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid

2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 87570434) has the molecular formula C26H20F6N8O2 and a molecular weight of 590.49 g/mol. Its IUPAC name is 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 87570434
• Molecular Formula: C26H20F6N8O2
• Molecular Weight: 590.49 g/mol
• Exact Mass: 590.16
• IUPAC Name: 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid
• SMILES: N#CC[C@@H]([C@H]1CCN(c2cccc(C(F)(F)F)c2C#N)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H19F3N8.C2HF3O2/c25-24(26,27)19-2-1-3-21(18(19)10-29)34-9-6-15(12-34)20(4-7-28)35-13-16(11-33-35)22-17-5-8-30-23(17)32-14-31-22;3-2(4,5)1(6)7/h1-3,5,8,11,13-15,20H,4,6,9,12H2,(H,30,31,32);(H,6,7)/t15-,20-;/m0./s1
• InChIKey: GHWVMFRWZJUVIP-QNNMEKCMSA-N
• XLogP: 5.33
• TPSA: 147.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.49
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid (CID 87570434) is 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid is N#CC[C@@H]([C@H]1CCN(c2cccc(C(F)(F)F)c2C#N)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is GHWVMFRWZJUVIP-QNNMEKCMSA-N. The full InChI is InChI=1S/C24H19F3N8.C2HF3O2/c25-24(26,27)19-2-1-3-21(18(19)10-29)34-9-6-15(12-34)20(4-7-28)35-13-16(11-33-35)22-17-5-8-30-23(17)32-14-31-22;3-2(4,5)1(6)7/h1-3,5,8,11,13-15,20H,4,6,9,12H2,(H,30,31,32);(H,6,7)/t15-,20-;/m0./s1.

What are the key properties of 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid?

2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 590.49 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87570434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).