5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)-2-(3-methyl-3-methylsulfonylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carbonitrile

C26H26FN5O3S — CID 164947910

IUPAC5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)-2-(3-methyl-3-methylsulfonylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carbonitrile
SMILESCC1(F)CCN(C(=O)c2cnc3c(c2)cc(C#CC(C)(C)S(C)(=O)=O)n3-c2ccc(C#N)nc2)CC1
InChIInChI=1S/C26H26FN5O3S/c1-25(2,36(4,34)35)8-7-21-14-18-13-19(24(33)31-11-9-26(3,27)10-12-31)16-30-23(18)32(21)22-6-5-20(15-28)29-17-22/h5-6,13-14,16-17H,9-12H2,1-4H3
InChIKeyNNCLDRCMFQWDBC-UHFFFAOYSA-N
MW507.59 g/mol
LogP3.43
Rot. Bonds3

About 5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)-2-(3-methyl-3-methylsulfonylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carbonitrile

5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)-2-(3-methyl-3-methylsulfonylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carbonitrile (PubChem CID 164947910) has the molecular formula C26H26FN5O3S and a molecular weight of 507.59 g/mol. Its IUPAC name is 5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)-2-(3-methyl-3-methylsulfonylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)-2-(3-methyl-3-methylsulfonylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carbonitrile
PubChem CID164947910
Molecular FormulaC26H26FN5O3S
Molecular Weight507.59 g/mol
Exact Mass507.17
IUPAC Name5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)-2-(3-methyl-3-methylsulfonylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carbonitrile
SMILESCC1(F)CCN(C(=O)c2cnc3c(c2)cc(C#CC(C)(C)S(C)(=O)=O)n3-c2ccc(C#N)nc2)CC1
InChIInChI=1S/C26H26FN5O3S/c1-25(2,36(4,34)35)8-7-21-14-18-13-19(24(33)31-11-9-26(3,27)10-12-31)16-30-23(18)32(21)22-6-5-20(15-28)29-17-22/h5-6,13-14,16-17H,9-12H2,1-4H3
InChIKeyNNCLDRCMFQWDBC-UHFFFAOYSA-N
XLogP3.43
TPSA108.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid
CID 164956538
4-[1-(4-cyanophenyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-2-yl]butanoic acid
CID 175510931
(4-fluoro-4-methylpiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 164986495
tert-butyl 2-(6-cyano-3-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 155770085
5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
CID 133352615
(4,4-difluoropiperidin-1-yl)-[1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;ethane
CID 156811391
3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-(3-hydroxy-3-methylbutyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 163260895
4-[6-(4,4-difluoropiperidine-1-carbonyl)triazolo[4,5-b]pyridin-3-yl]benzoic acid
CID 156811179
(2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide
CID 164956541
5-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-carbonyl)pyridine-2-carbonitrile
CID 56896844
5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-1H-pyridine-3-carbonitrile
CID 156811018
1-(6-cyano-3-pyridinyl)-2-methylpyrrolidine-2-carboxylic acid
CID 115487309

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)-2-(3-methyl-3-methylsulfonylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)-2-(3-methyl-3-methylsulfonylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carbonitrile (CID 164947910) is 5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)-2-(3-methyl-3-methylsulfonylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)-2-(3-methyl-3-methylsulfonylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)-2-(3-methyl-3-methylsulfonylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carbonitrile is CC1(F)CCN(C(=O)c2cnc3c(c2)cc(C#CC(C)(C)S(C)(=O)=O)n3-c2ccc(C#N)nc2)CC1.
What is the InChIKey of 5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)-2-(3-methyl-3-methylsulfonylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carbonitrile?
The InChIKey is NNCLDRCMFQWDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3S/c1-25(2,36(4,34)35)8-7-21-14-18-13-19(24(33)31-11-9-26(3,27)10-12-31)16-30-23(18)32(21)22-6-5-20(15-28)29-17-22/h5-6,13-14,16-17H,9-12H2,1-4H3.
What are the key properties of 5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)-2-(3-methyl-3-methylsulfonylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carbonitrile?
5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)-2-(3-methyl-3-methylsulfonylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carbonitrile has a molecular weight of 507.59 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)-2-(3-methyl-3-methylsulfonylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 164947910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).