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

C21H25FN6 — CID 155301816

IUPAC3-cyclopentyl-3-[3-(1-fluorobutyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESCCCC(F)c1nn(C(CC#N)C2CCCC2)cc1-c1ncnc2[nH]ccc12
InChIInChI=1S/C21H25FN6/c1-2-5-17(22)20-16(19-15-9-11-24-21(15)26-13-25-19)12-28(27-20)18(8-10-23)14-6-3-4-7-14/h9,11-14,17-18H,2-8H2,1H3,(H,24,25,26)
InChIKeyGPZXSWASJQTQLC-UHFFFAOYSA-N
MW380.47 g/mol
LogP5.28
Rot. Bonds7

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

3-cyclopentyl-3-[3-(1-fluorobutyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 155301816) has the molecular formula C21H25FN6 and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-cyclopentyl-3-[3-(1-fluorobutyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-cyclopentyl-3-[3-(1-fluorobutyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID155301816
Molecular FormulaC21H25FN6
Molecular Weight380.47 g/mol
Exact Mass380.21
IUPAC Name3-cyclopentyl-3-[3-(1-fluorobutyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESCCCC(F)c1nn(C(CC#N)C2CCCC2)cc1-c1ncnc2[nH]ccc12
InChIInChI=1S/C21H25FN6/c1-2-5-17(22)20-16(19-15-9-11-24-21(15)26-13-25-19)12-28(27-20)18(8-10-23)14-6-3-4-7-14/h9,11-14,17-18H,2-8H2,1H3,(H,24,25,26)
InChIKeyGPZXSWASJQTQLC-UHFFFAOYSA-N
XLogP5.28
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride
CID 158961346
N-[1-[(1R)-2-cyano-1-cyclopentylethyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-3-yl]acetamide
CID 121427552
3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile
CID 121427634
4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57478013
(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
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
3-[(1R,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 59556202
3-[3-bromo-4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile
CID 121427575
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile
CID 176734774
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
3-cyclopentyl-3-(3,4,10,12,14-pentazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile
CID 136968727

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-[3-(1-fluorobutyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-cyclopentyl-3-[3-(1-fluorobutyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 155301816) is 3-cyclopentyl-3-[3-(1-fluorobutyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-cyclopentyl-3-[3-(1-fluorobutyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-cyclopentyl-3-[3-(1-fluorobutyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is CCCC(F)c1nn(C(CC#N)C2CCCC2)cc1-c1ncnc2[nH]ccc12.
What is the InChIKey of 3-cyclopentyl-3-[3-(1-fluorobutyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is GPZXSWASJQTQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6/c1-2-5-17(22)20-16(19-15-9-11-24-21(15)26-13-25-19)12-28(27-20)18(8-10-23)14-6-3-4-7-14/h9,11-14,17-18H,2-8H2,1H3,(H,24,25,26).
What are the key properties of 3-cyclopentyl-3-[3-(1-fluorobutyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
3-cyclopentyl-3-[3-(1-fluorobutyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 380.47 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-3-[3-(1-fluorobutyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 155301816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).