6-(2-bicyclo[2.2.2]octanylamino)-4-cyclopropyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carbonitrile

C24H23F2N5 — CID 142295800

IUPAC6-(2-bicyclo[2.2.2]octanylamino)-4-cyclopropyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carbonitrile
SMILESN#Cc1c(-c2c[nH]c3ncc(F)cc23)nc(NC2CC3CCC2CC3)c(F)c1C1CC1
InChIInChI=1S/C24H23F2N5/c25-15-8-16-18(11-29-23(16)28-10-15)22-17(9-27)20(14-5-6-14)21(26)24(31-22)30-19-7-12-1-3-13(19)4-2-12/h8,10-14,19H,1-7H2,(H,28,29)(H,30,31)
InChIKeyHLWFELPFSKOPEH-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.64
Rot. Bonds4

About 6-(2-bicyclo[2.2.2]octanylamino)-4-cyclopropyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carbonitrile

6-(2-bicyclo[2.2.2]octanylamino)-4-cyclopropyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carbonitrile (PubChem CID 142295800) has the molecular formula C24H23F2N5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.2]octanylamino)-4-cyclopropyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.2]octanylamino)-4-cyclopropyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carbonitrile
PubChem CID142295800
Molecular FormulaC24H23F2N5
Molecular Weight419.48 g/mol
Exact Mass419.19
IUPAC Name6-(2-bicyclo[2.2.2]octanylamino)-4-cyclopropyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carbonitrile
SMILESN#Cc1c(-c2c[nH]c3ncc(F)cc23)nc(NC2CC3CCC2CC3)c(F)c1C1CC1
InChIInChI=1S/C24H23F2N5/c25-15-8-16-18(11-29-23(16)28-10-15)22-17(9-27)20(14-5-6-14)21(26)24(31-22)30-19-7-12-1-3-13(19)4-2-12/h8,10-14,19H,1-7H2,(H,28,29)(H,30,31)
InChIKeyHLWFELPFSKOPEH-UHFFFAOYSA-N
XLogP5.64
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-bicyclo[2.2.2]octanylamino)-2,4-bis(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile
CID 142295860
6-(2-bicyclo[2.2.2]octanylamino)-2-(7-chloro-5-fluoro-1H-indol-3-yl)-5-fluoro-4-phenylpyridine-3-carbonitrile
CID 142295781
(2S,3S)-3-[[5-cyano-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134322432
(2S,3S)-3-[[5-cyano-4-cyclopropyl-3-fluoro-6-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134322364
6-amino-4-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid
CID 142295809
2-[[(1S,2R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414418
N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine
CID 167449433
3-[[6-(4-cyanophenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228668
(2R,3R)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-cyano-4-cyclopropyl-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138737169
(6S,7S)-7-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid
CID 57388745
3-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 175757639
(3S)-N-[(1R,3S)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide
CID 149433107

Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[2.2.2]octanylamino)-4-cyclopropyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carbonitrile?
The IUPAC name of 6-(2-bicyclo[2.2.2]octanylamino)-4-cyclopropyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carbonitrile (CID 142295800) is 6-(2-bicyclo[2.2.2]octanylamino)-4-cyclopropyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2-bicyclo[2.2.2]octanylamino)-4-cyclopropyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(2-bicyclo[2.2.2]octanylamino)-4-cyclopropyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carbonitrile is N#Cc1c(-c2c[nH]c3ncc(F)cc23)nc(NC2CC3CCC2CC3)c(F)c1C1CC1.
What is the InChIKey of 6-(2-bicyclo[2.2.2]octanylamino)-4-cyclopropyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carbonitrile?
The InChIKey is HLWFELPFSKOPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5/c25-15-8-16-18(11-29-23(16)28-10-15)22-17(9-27)20(14-5-6-14)21(26)24(31-22)30-19-7-12-1-3-13(19)4-2-12/h8,10-14,19H,1-7H2,(H,28,29)(H,30,31).
What are the key properties of 6-(2-bicyclo[2.2.2]octanylamino)-4-cyclopropyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carbonitrile?
6-(2-bicyclo[2.2.2]octanylamino)-4-cyclopropyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carbonitrile has a molecular weight of 419.48 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[2.2.2]octanylamino)-4-cyclopropyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 142295800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).