[1-cyano-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate

C20H16F3N7O2 — CID 57477654

IUPAC[1-cyano-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate
SMILESN#CCC(C1CCC(C#N)(OC(=O)C(F)(F)F)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C20H16F3N7O2/c21-20(22,23)18(31)32-19(10-25)4-1-12(7-19)15(2-5-24)30-9-13(8-29-30)16-14-3-6-26-17(14)28-11-27-16/h3,6,8-9,11-12,15H,1-2,4,7H2,(H,26,27,28)
InChIKeyPZGCNBWHSHEJBU-UHFFFAOYSA-N
MW443.39 g/mol
LogP3.44
Rot. Bonds5

About [1-cyano-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate

[1-cyano-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 57477654) has the molecular formula C20H16F3N7O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is [1-cyano-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-cyano-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate
PubChem CID57477654
Molecular FormulaC20H16F3N7O2
Molecular Weight443.39 g/mol
Exact Mass443.13
IUPAC Name[1-cyano-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate
SMILESN#CCC(C1CCC(C#N)(OC(=O)C(F)(F)F)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C20H16F3N7O2/c21-20(22,23)18(31)32-19(10-25)4-1-12(7-19)15(2-5-24)30-9-13(8-29-30)16-14-3-6-26-17(14)28-11-27-16/h3,6,8-9,11-12,15H,1-2,4,7H2,(H,26,27,28)
InChIKeyPZGCNBWHSHEJBU-UHFFFAOYSA-N
XLogP3.44
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-cyano-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-cyano-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-cyano-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate (CID 57477654) is [1-cyano-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-cyano-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-cyano-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate is N#CCC(C1CCC(C#N)(OC(=O)C(F)(F)F)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of [1-cyano-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate?
The InChIKey is PZGCNBWHSHEJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O2/c21-20(22,23)18(31)32-19(10-25)4-1-12(7-19)15(2-5-24)30-9-13(8-29-30)16-14-3-6-26-17(14)28-11-27-16/h3,6,8-9,11-12,15H,1-2,4,7H2,(H,26,27,28).
What are the key properties of [1-cyano-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate?
[1-cyano-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 443.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyano-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 57477654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).