3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile

C17H15F3N6 — CID 176734774

IUPAC3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile
SMILESN#CCC(C1CC(C(F)(F)F)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C17H15F3N6/c18-17(19,20)12-5-10(6-12)14(1-3-21)26-8-11(7-25-26)15-13-2-4-22-16(13)24-9-23-15/h2,4,7-10,12,14H,1,5-6H2,(H,22,23,24)
InChIKeyCITYAUCFNCCFSK-UHFFFAOYSA-N
MW360.34 g/mol
LogP3.86
Rot. Bonds4

About 3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile

3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile (PubChem CID 176734774) has the molecular formula C17H15F3N6 and a molecular weight of 360.34 g/mol. Its IUPAC name is 3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile.

Molecular Properties

Compound Name3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile
PubChem CID176734774
Molecular FormulaC17H15F3N6
Molecular Weight360.34 g/mol
Exact Mass360.13
IUPAC Name3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile
SMILESN#CCC(C1CC(C(F)(F)F)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C17H15F3N6/c18-17(19,20)12-5-10(6-12)14(1-3-21)26-8-11(7-25-26)15-13-2-4-22-16(13)24-9-23-15/h2,4,7-10,12,14H,1,5-6H2,(H,22,23,24)
InChIKeyCITYAUCFNCCFSK-UHFFFAOYSA-N
XLogP3.86
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1R,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 59556202
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673
but-2-enedioic acid;3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 74388868
3-(4-methylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 174655807
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
CID 59589047
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
3-(2,2-diamino-5,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 123489134
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile
CID 176733043
4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 86613013
5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 44625421
3-[3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,5,6-trifluoropyridine-4-carbonitrile
CID 91479820
(3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 59589203

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile?
The IUPAC name of 3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile (CID 176734774) is 3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile.
What is the SMILES notation for 3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile?
The canonical SMILES for 3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile is N#CCC(C1CC(C(F)(F)F)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile?
The InChIKey is CITYAUCFNCCFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6/c18-17(19,20)12-5-10(6-12)14(1-3-21)26-8-11(7-25-26)15-13-2-4-22-16(13)24-9-23-15/h2,4,7-10,12,14H,1,5-6H2,(H,22,23,24).
What are the key properties of 3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile?
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile has a molecular weight of 360.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile is sourced from PubChem (CID 176734774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).