1-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid

C18H14F3N7O2 — CID 66597672

About 1-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid

1-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 66597672) has the molecular formula C18H14F3N7O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 1-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 66597672
• Molecular Formula: C18H14F3N7O2
• Molecular Weight: 417.35 g/mol
• Exact Mass: 417.12
• IUPAC Name: 1-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: N#CCC(n1cc(-c2ncnc3[nH]ccc23)cn1)C1(C#N)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H13N7.C2HF3O2/c17-5-1-13(16(9-18)3-4-16)23-8-11(7-22-23)14-12-2-6-19-15(12)21-10-20-14;3-2(4,5)1(6)7/h2,6-8,10,13H,1,3-4H2,(H,19,20,21);(H,6,7)
• InChIKey: PEYHDDIZGBUCTL-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 144.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.35
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid (CID 66597672) is 1-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid is N#CCC(n1cc(-c2ncnc3[nH]ccc23)cn1)C1(C#N)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is PEYHDDIZGBUCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7.C2HF3O2/c17-5-1-13(16(9-18)3-4-16)23-8-11(7-22-23)14-12-2-6-19-15(12)21-10-20-14;3-2(4,5)1(6)7/h2,6-8,10,13H,1,3-4H2,(H,19,20,21);(H,6,7).

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

1-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 417.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66597672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).