3-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile

C23H19FN8 — CID 66820866

IUPAC3-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(N2CCC(C(CF)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c1C#N
InChIInChI=1S/C23H19FN8/c24-8-21(16-5-7-31(12-16)20-3-1-2-15(9-25)19(20)10-26)32-13-17(11-30-32)22-18-4-6-27-23(18)29-14-28-22/h1-4,6,11,13-14,16,21H,5,7-8,12H2,(H,27,28,29)
InChIKeyJVHIZZCDRIGJBV-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.60
Rot. Bonds5

About 3-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile

3-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile (PubChem CID 66820866) has the molecular formula C23H19FN8 and a molecular weight of 426.46 g/mol. Its IUPAC name is 3-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile
PubChem CID66820866
Molecular FormulaC23H19FN8
Molecular Weight426.46 g/mol
Exact Mass426.17
IUPAC Name3-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(N2CCC(C(CF)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c1C#N
InChIInChI=1S/C23H19FN8/c24-8-21(16-5-7-31(12-16)20-3-1-2-15(9-25)19(20)10-26)32-13-17(11-30-32)22-18-4-6-27-23(18)29-14-28-22/h1-4,6,11,13-14,16,21H,5,7-8,12H2,(H,27,28,29)
InChIKeyJVHIZZCDRIGJBV-UHFFFAOYSA-N
XLogP3.60
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile with MolForge

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Related Compounds

2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile
CID 59589249
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
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
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
5-[(3S)-3-[(1R)-2-amino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-b]pyridine-6-carbonitrile
CID 70833355
2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile
CID 66820807
2-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-7-methyl-7,7a-dihydro-[1,3]oxazolo[5,4-b]pyridine
CID 90825228
4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57478013
(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
2-[1-(5,7-difluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine
CID 70833093
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile
CID 176734774
3-[(1R,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 59556202

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile (CID 66820866) is 3-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile is N#Cc1cccc(N2CCC(C(CF)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c1C#N.
What is the InChIKey of 3-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile?
The InChIKey is JVHIZZCDRIGJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN8/c24-8-21(16-5-7-31(12-16)20-3-1-2-15(9-25)19(20)10-26)32-13-17(11-30-32)22-18-4-6-27-23(18)29-14-28-22/h1-4,6,11,13-14,16,21H,5,7-8,12H2,(H,27,28,29).
What are the key properties of 3-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile?
3-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile has a molecular weight of 426.46 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 66820866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).