5-[4-[4-[(5-cyano-2-pyridinyl)amino]-3-hydroxypiperidin-1-yl]sulfanylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

C25H21N7OS — CID 167479081

IUPAC5-[4-[4-[(5-cyano-2-pyridinyl)amino]-3-hydroxypiperidin-1-yl]sulfanylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NC2CCN(Sc3ccc(-c4cnc5[nH]cc(C#N)c5c4)cc3)CC2O)nc1
InChIInChI=1S/C25H21N7OS/c26-10-16-1-6-24(28-12-16)31-22-7-8-32(15-23(22)33)34-20-4-2-17(3-5-20)18-9-21-19(11-27)14-30-25(21)29-13-18/h1-6,9,12-14,22-23,33H,7-8,15H2,(H,28,31)(H,29,30)
InChIKeyPVSOXIQCEBJKBV-UHFFFAOYSA-N
MW467.56 g/mol
LogP3.92
Rot. Bonds5

About 5-[4-[4-[(5-cyano-2-pyridinyl)amino]-3-hydroxypiperidin-1-yl]sulfanylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

5-[4-[4-[(5-cyano-2-pyridinyl)amino]-3-hydroxypiperidin-1-yl]sulfanylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 167479081) has the molecular formula C25H21N7OS and a molecular weight of 467.56 g/mol. Its IUPAC name is 5-[4-[4-[(5-cyano-2-pyridinyl)amino]-3-hydroxypiperidin-1-yl]sulfanylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[4-[(5-cyano-2-pyridinyl)amino]-3-hydroxypiperidin-1-yl]sulfanylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID167479081
Molecular FormulaC25H21N7OS
Molecular Weight467.56 g/mol
Exact Mass467.15
IUPAC Name5-[4-[4-[(5-cyano-2-pyridinyl)amino]-3-hydroxypiperidin-1-yl]sulfanylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NC2CCN(Sc3ccc(-c4cnc5[nH]cc(C#N)c5c4)cc3)CC2O)nc1
InChIInChI=1S/C25H21N7OS/c26-10-16-1-6-24(28-12-16)31-22-7-8-32(15-23(22)33)34-20-4-2-17(3-5-20)18-9-21-19(11-27)14-30-25(21)29-13-18/h1-6,9,12-14,22-23,33H,7-8,15H2,(H,28,31)(H,29,30)
InChIKeyPVSOXIQCEBJKBV-UHFFFAOYSA-N
XLogP3.92
TPSA124.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[[(3S,4R)-3-hydroxy-1-[4-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]amino]pyridine-3-carbonitrile
CID 174139401
6-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinolin-2-one
CID 167479011
5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-7-methyl-2,3-dihydroisoindol-1-one
CID 167479072
1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfanyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
CID 167479009
N,N-dimethyl-4-[2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzamide
CID 155777489
tert-butyl 5-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydroindole-1-carboxylate
CID 25012788
6-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile
CID 24704980
5-[4-[(3S,4R)-3-hydroxy-4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 170280706
N-[1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167479125
6-[(2-aminocyclopropyl)amino]pyridine-3-carbonitrile
CID 43598833
5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71569845
6-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile
CID 133450651

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(5-cyano-2-pyridinyl)amino]-3-hydroxypiperidin-1-yl]sulfanylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 5-[4-[4-[(5-cyano-2-pyridinyl)amino]-3-hydroxypiperidin-1-yl]sulfanylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 167479081) is 5-[4-[4-[(5-cyano-2-pyridinyl)amino]-3-hydroxypiperidin-1-yl]sulfanylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-[4-[(5-cyano-2-pyridinyl)amino]-3-hydroxypiperidin-1-yl]sulfanylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-[4-[(5-cyano-2-pyridinyl)amino]-3-hydroxypiperidin-1-yl]sulfanylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is N#Cc1ccc(NC2CCN(Sc3ccc(-c4cnc5[nH]cc(C#N)c5c4)cc3)CC2O)nc1.
What is the InChIKey of 5-[4-[4-[(5-cyano-2-pyridinyl)amino]-3-hydroxypiperidin-1-yl]sulfanylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is PVSOXIQCEBJKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7OS/c26-10-16-1-6-24(28-12-16)31-22-7-8-32(15-23(22)33)34-20-4-2-17(3-5-20)18-9-21-19(11-27)14-30-25(21)29-13-18/h1-6,9,12-14,22-23,33H,7-8,15H2,(H,28,31)(H,29,30).
What are the key properties of 5-[4-[4-[(5-cyano-2-pyridinyl)amino]-3-hydroxypiperidin-1-yl]sulfanylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
5-[4-[4-[(5-cyano-2-pyridinyl)amino]-3-hydroxypiperidin-1-yl]sulfanylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 467.56 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[(5-cyano-2-pyridinyl)amino]-3-hydroxypiperidin-1-yl]sulfanylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 167479081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).