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

C17H15F3N6 — CID 176733043

IUPAC3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile
SMILESN#CCC(n1cc(-c2ncnc3[nH]ccc23)cn1)C1(C(F)(F)F)CCC1
InChIInChI=1S/C17H15F3N6/c18-17(19,20)16(4-1-5-16)13(2-6-21)26-9-11(8-25-26)14-12-3-7-22-15(12)24-10-23-14/h3,7-10,13H,1-2,4-5H2,(H,22,23,24)
InChIKeyBERNCLDDEBMQKI-UHFFFAOYSA-N
MW360.34 g/mol
LogP4.01
Rot. Bonds4

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

3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile (PubChem CID 176733043) 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-[1-(trifluoromethyl)cyclobutyl]propanenitrile.

Molecular Properties

Compound Name3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile
PubChem CID176733043
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-[1-(trifluoromethyl)cyclobutyl]propanenitrile
SMILESN#CCC(n1cc(-c2ncnc3[nH]ccc23)cn1)C1(C(F)(F)F)CCC1
InChIInChI=1S/C17H15F3N6/c18-17(19,20)16(4-1-5-16)13(2-6-21)26-9-11(8-25-26)14-12-3-7-22-15(12)24-10-23-14/h3,7-10,13H,1-2,4-5H2,(H,22,23,24)
InChIKeyBERNCLDDEBMQKI-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-(3-fluoro-1-phosphanylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 91140353
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile
CID 176734774
(3S)-3-deuterio-3-(1,2,2,5,5-pentadeuteriocyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 72704986
5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 44625421
(3S)-3-deuterio-3-(1,3,3,4,4-pentadeuteriocyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 72704791
3-[(1R,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 59556202
3-(2,2-diamino-5,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 123489134
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673
3-(4-methylsulfanylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 66597389
4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57478028
4-[1-[(1R)-2-fluoro-1-pyrrolidin-1-ylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 123660047

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile?
The IUPAC name of 3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile (CID 176733043) is 3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile.
What is the SMILES notation for 3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile?
The canonical SMILES for 3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile is N#CCC(n1cc(-c2ncnc3[nH]ccc23)cn1)C1(C(F)(F)F)CCC1.
What is the InChIKey of 3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile?
The InChIKey is BERNCLDDEBMQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6/c18-17(19,20)16(4-1-5-16)13(2-6-21)26-9-11(8-25-26)14-12-3-7-22-15(12)24-10-23-14/h3,7-10,13H,1-2,4-5H2,(H,22,23,24).
What are the key properties of 3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile?
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile has a molecular weight of 360.34 g/mol, XLogP of 4.01, 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-[1-(trifluoromethyl)cyclobutyl]propanenitrile is sourced from PubChem (CID 176733043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).