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

C19H17F3N6O2 — CID 67092452

IUPAC[(1S,3S)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate
SMILESN#CCC([C@H]1CC[C@H](OC(=O)C(F)(F)F)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C19H17F3N6O2/c20-19(21,22)18(29)30-13-2-1-11(7-13)15(3-5-23)28-9-12(8-27-28)16-14-4-6-24-17(14)26-10-25-16/h4,6,8-11,13,15H,1-3,7H2,(H,24,25,26)/t11-,13-,15?/m0/s1
InChIKeyXGEVKJMVRXNLQY-HEIKZBPMSA-N
MW418.38 g/mol
LogP3.55
Rot. Bonds5

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

[(1S,3S)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 67092452) has the molecular formula C19H17F3N6O2 and a molecular weight of 418.38 g/mol. Its IUPAC name is [(1S,3S)-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[(1S,3S)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate
PubChem CID67092452
Molecular FormulaC19H17F3N6O2
Molecular Weight418.38 g/mol
Exact Mass418.14
IUPAC Name[(1S,3S)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate
SMILESN#CCC([C@H]1CC[C@H](OC(=O)C(F)(F)F)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C19H17F3N6O2/c20-19(21,22)18(29)30-13-2-1-11(7-13)15(3-5-23)28-9-12(8-27-28)16-14-4-6-24-17(14)26-10-25-16/h4,6,8-11,13,15H,1-3,7H2,(H,24,25,26)/t11-,13-,15?/m0/s1
InChIKeyXGEVKJMVRXNLQY-HEIKZBPMSA-N
XLogP3.55
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,3S)-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 [(1S,3S)-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 [(1S,3S)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate (CID 67092452) is [(1S,3S)-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 [(1S,3S)-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 [(1S,3S)-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([C@H]1CC[C@H](OC(=O)C(F)(F)F)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of [(1S,3S)-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 XGEVKJMVRXNLQY-HEIKZBPMSA-N. The full InChI is InChI=1S/C19H17F3N6O2/c20-19(21,22)18(29)30-13-2-1-11(7-13)15(3-5-23)28-9-12(8-27-28)16-14-4-6-24-17(14)26-10-25-16/h4,6,8-11,13,15H,1-3,7H2,(H,24,25,26)/t11-,13-,15?/m0/s1.
What are the key properties of [(1S,3S)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate?
[(1S,3S)-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 418.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-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 67092452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).