2-[2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile

C21H20FN3 — CID 123198586

IUPAC2-[2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile
SMILESN#Cc1ccccc1C(CC1CCCC1)c1cc2cc(F)cnc2[nH]1
InChIInChI=1S/C21H20FN3/c22-17-10-16-11-20(25-21(16)24-13-17)19(9-14-5-1-2-6-14)18-8-4-3-7-15(18)12-23/h3-4,7-8,10-11,13-14,19H,1-2,5-6,9H2,(H,24,25)
InChIKeySKNHPFDACRMKDU-UHFFFAOYSA-N
MW333.41 g/mol
LogP5.29
Rot. Bonds4

About 2-[2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile

2-[2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile (PubChem CID 123198586) has the molecular formula C21H20FN3 and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name2-[2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile
PubChem CID123198586
Molecular FormulaC21H20FN3
Molecular Weight333.41 g/mol
Exact Mass333.16
IUPAC Name2-[2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile
SMILESN#Cc1ccccc1C(CC1CCCC1)c1cc2cc(F)cnc2[nH]1
InChIInChI=1S/C21H20FN3/c22-17-10-16-11-20(25-21(16)24-13-17)19(9-14-5-1-2-6-14)18-8-4-3-7-15(18)12-23/h3-4,7-8,10-11,13-14,19H,1-2,5-6,9H2,(H,24,25)
InChIKeySKNHPFDACRMKDU-UHFFFAOYSA-N
XLogP5.29
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.41
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile?
The IUPAC name of 2-[2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile (CID 123198586) is 2-[2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile.
What is the SMILES notation for 2-[2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile?
The canonical SMILES for 2-[2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile is N#Cc1ccccc1C(CC1CCCC1)c1cc2cc(F)cnc2[nH]1.
What is the InChIKey of 2-[2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile?
The InChIKey is SKNHPFDACRMKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3/c22-17-10-16-11-20(25-21(16)24-13-17)19(9-14-5-1-2-6-14)18-8-4-3-7-15(18)12-23/h3-4,7-8,10-11,13-14,19H,1-2,5-6,9H2,(H,24,25).
What are the key properties of 2-[2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile?
2-[2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile has a molecular weight of 333.41 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile is sourced from PubChem (CID 123198586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).