6-(2-bicyclo[2.2.2]octanylamino)-2-(7-chloro-5-fluoro-1H-indol-3-yl)-5-fluoro-4-phenylpyridine-3-carbonitrile

C28H23ClF2N4 — CID 142295781

IUPAC6-(2-bicyclo[2.2.2]octanylamino)-2-(7-chloro-5-fluoro-1H-indol-3-yl)-5-fluoro-4-phenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2c[nH]c3c(Cl)cc(F)cc23)nc(NC2CC3CCC2CC3)c(F)c1-c1ccccc1
InChIInChI=1S/C28H23ClF2N4/c29-22-12-18(30)11-19-21(14-33-27(19)22)26-20(13-32)24(17-4-2-1-3-5-17)25(31)28(35-26)34-23-10-15-6-8-16(23)9-7-15/h1-5,11-12,14-16,23,33H,6-10H2,(H,34,35)
InChIKeyQPFJYPADOMTACX-UHFFFAOYSA-N
MW488.97 g/mol
LogP7.69
Rot. Bonds4

About 6-(2-bicyclo[2.2.2]octanylamino)-2-(7-chloro-5-fluoro-1H-indol-3-yl)-5-fluoro-4-phenylpyridine-3-carbonitrile

6-(2-bicyclo[2.2.2]octanylamino)-2-(7-chloro-5-fluoro-1H-indol-3-yl)-5-fluoro-4-phenylpyridine-3-carbonitrile (PubChem CID 142295781) has the molecular formula C28H23ClF2N4 and a molecular weight of 488.97 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.2]octanylamino)-2-(7-chloro-5-fluoro-1H-indol-3-yl)-5-fluoro-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.2]octanylamino)-2-(7-chloro-5-fluoro-1H-indol-3-yl)-5-fluoro-4-phenylpyridine-3-carbonitrile
PubChem CID142295781
Molecular FormulaC28H23ClF2N4
Molecular Weight488.97 g/mol
Exact Mass488.16
IUPAC Name6-(2-bicyclo[2.2.2]octanylamino)-2-(7-chloro-5-fluoro-1H-indol-3-yl)-5-fluoro-4-phenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2c[nH]c3c(Cl)cc(F)cc23)nc(NC2CC3CCC2CC3)c(F)c1-c1ccccc1
InChIInChI=1S/C28H23ClF2N4/c29-22-12-18(30)11-19-21(14-33-27(19)22)26-20(13-32)24(17-4-2-1-3-5-17)25(31)28(35-26)34-23-10-15-6-8-16(23)9-7-15/h1-5,11-12,14-16,23,33H,6-10H2,(H,34,35)
InChIKeyQPFJYPADOMTACX-UHFFFAOYSA-N
XLogP7.69
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.97
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-(2-bicyclo[2.2.2]octanylamino)-2-(7-chloro-5-fluoro-1H-indol-3-yl)-5-fluoro-4-phenylpyridine-3-carbonitrile with MolForge

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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
(2R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134322499
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
(2R,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138737161
3-[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134322358
3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(1-methylpyrrol-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134322791
3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134322330
N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)benzo[g]quinazolin-4-amine
CID 134272647
(2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134322486
(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
6-amino-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-4-(4-phenoxyphenyl)pyridine-3-carbonitrile
CID 142295776
(2S,3S)-3-[[2-(7-chloro-5-fluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272722

Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[2.2.2]octanylamino)-2-(7-chloro-5-fluoro-1H-indol-3-yl)-5-fluoro-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 6-(2-bicyclo[2.2.2]octanylamino)-2-(7-chloro-5-fluoro-1H-indol-3-yl)-5-fluoro-4-phenylpyridine-3-carbonitrile (CID 142295781) is 6-(2-bicyclo[2.2.2]octanylamino)-2-(7-chloro-5-fluoro-1H-indol-3-yl)-5-fluoro-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(2-bicyclo[2.2.2]octanylamino)-2-(7-chloro-5-fluoro-1H-indol-3-yl)-5-fluoro-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 6-(2-bicyclo[2.2.2]octanylamino)-2-(7-chloro-5-fluoro-1H-indol-3-yl)-5-fluoro-4-phenylpyridine-3-carbonitrile is N#Cc1c(-c2c[nH]c3c(Cl)cc(F)cc23)nc(NC2CC3CCC2CC3)c(F)c1-c1ccccc1.
What is the InChIKey of 6-(2-bicyclo[2.2.2]octanylamino)-2-(7-chloro-5-fluoro-1H-indol-3-yl)-5-fluoro-4-phenylpyridine-3-carbonitrile?
The InChIKey is QPFJYPADOMTACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF2N4/c29-22-12-18(30)11-19-21(14-33-27(19)22)26-20(13-32)24(17-4-2-1-3-5-17)25(31)28(35-26)34-23-10-15-6-8-16(23)9-7-15/h1-5,11-12,14-16,23,33H,6-10H2,(H,34,35).
What are the key properties of 6-(2-bicyclo[2.2.2]octanylamino)-2-(7-chloro-5-fluoro-1H-indol-3-yl)-5-fluoro-4-phenylpyridine-3-carbonitrile?
6-(2-bicyclo[2.2.2]octanylamino)-2-(7-chloro-5-fluoro-1H-indol-3-yl)-5-fluoro-4-phenylpyridine-3-carbonitrile has a molecular weight of 488.97 g/mol, XLogP of 7.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[2.2.2]octanylamino)-2-(7-chloro-5-fluoro-1H-indol-3-yl)-5-fluoro-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 142295781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).