[4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate

C20H18F3N5O2 — CID 87388207

IUPAC[4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate
SMILESC#CCC(C1CCCC1)n1cc(-c2nc(OC(=O)C(F)(F)F)nc3[nH]ccc23)cn1
InChIInChI=1S/C20H18F3N5O2/c1-2-5-15(12-6-3-4-7-12)28-11-13(10-25-28)16-14-8-9-24-17(14)27-19(26-16)30-18(29)20(21,22)23/h1,8-12,15H,3-7H2,(H,24,26,27)
InChIKeyKKNBBIUSHUVKCU-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.04
Rot. Bonds5

About [4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate

[4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 87388207) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is [4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate
PubChem CID87388207
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name[4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate
SMILESC#CCC(C1CCCC1)n1cc(-c2nc(OC(=O)C(F)(F)F)nc3[nH]ccc23)cn1
InChIInChI=1S/C20H18F3N5O2/c1-2-5-15(12-6-3-4-7-12)28-11-13(10-25-28)16-14-8-9-24-17(14)27-19(26-16)30-18(29)20(21,22)23/h1,8-12,15H,3-7H2,(H,24,26,27)
InChIKeyKKNBBIUSHUVKCU-UHFFFAOYSA-N
XLogP4.04
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 86613013
2-[[4-[1-(1-cyclopentyl-2-cyclopropylethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid
CID 66597701
but-2-enedioic acid;3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 74388868
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanoic acid
CID 130203785
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673
4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 138597587
4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide
CID 51034833
4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57478013
[[6-chloro-2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-3-pyridinyl]-formylamino] 2,2,2-trifluoroacetate
CID 91192825
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile
CID 176734774
3-[(3S)-1-(5-bromo-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 174783954
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

Frequently Asked Questions

What is the IUPAC name of [4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate (CID 87388207) is [4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate is C#CCC(C1CCCC1)n1cc(-c2nc(OC(=O)C(F)(F)F)nc3[nH]ccc23)cn1.
What is the InChIKey of [4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is KKNBBIUSHUVKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-2-5-15(12-6-3-4-7-12)28-11-13(10-25-28)16-14-8-9-24-17(14)27-19(26-16)30-18(29)20(21,22)23/h1,8-12,15H,3-7H2,(H,24,26,27).
What are the key properties of [4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate?
[4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 417.39 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87388207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).