2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile

C35H31FN8O2S — CID 90031508

IUPAC2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(CC#N)CC5)nc4)cnc32)cc1
InChIInChI=1S/C35H31FN8O2S/c1-25-5-8-31(9-6-25)47(45,46)44-24-33(29-21-40-43(23-29)22-26-3-2-4-30(36)17-26)32-18-28(20-39-35(32)44)27-7-10-34(38-19-27)42-15-13-41(12-11-37)14-16-42/h2-10,17-21,23-24H,12-16,22H2,1H3
InChIKeyMVENANVMRQQHAW-UHFFFAOYSA-N
MW646.75 g/mol
LogP5.34
Rot. Bonds8

About 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile

2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile (PubChem CID 90031508) has the molecular formula C35H31FN8O2S and a molecular weight of 646.75 g/mol. Its IUPAC name is 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile
PubChem CID90031508
Molecular FormulaC35H31FN8O2S
Molecular Weight646.75 g/mol
Exact Mass646.23
IUPAC Name2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(CC#N)CC5)nc4)cnc32)cc1
InChIInChI=1S/C35H31FN8O2S/c1-25-5-8-31(9-6-25)47(45,46)44-24-33(29-21-40-43(23-29)22-26-3-2-4-30(36)17-26)32-18-28(20-39-35(32)44)27-7-10-34(38-19-27)42-15-13-41(12-11-37)14-16-42/h2-10,17-21,23-24H,12-16,22H2,1H3
InChIKeyMVENANVMRQQHAW-UHFFFAOYSA-N
XLogP5.34
TPSA112.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile with MolForge

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Related Compounds

N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
4-[6-[6-(1-Piperazinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664846
4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
CID 118665005
4-[4-(4-Fluoro-benzenesulfonyl)-piperazin-1-yl]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
CID 650008
6-[4-(4-Methylpiperazin-1-yl)sulfonylphenyl]-3-(4-pyridyl)imidazo[1,2-b]pyridazine
CID 90670261
6-(4-Methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 127045870
1-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridine
CID 127050519
4-[5-(Pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
CID 155548639
3-[1-(4-Methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 166636552
1-[1-(5-Ethylpyrazin-2-yl)piperidin-4-yl]-6-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-b]pyridine
CID 168273301
6-fluoro-N,N-bis[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59612461

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile (CID 90031508) is 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(CC#N)CC5)nc4)cnc32)cc1.
What is the InChIKey of 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile?
The InChIKey is MVENANVMRQQHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN8O2S/c1-25-5-8-31(9-6-25)47(45,46)44-24-33(29-21-40-43(23-29)22-26-3-2-4-30(36)17-26)32-18-28(20-39-35(32)44)27-7-10-34(38-19-27)42-15-13-41(12-11-37)14-16-42/h2-10,17-21,23-24H,12-16,22H2,1H3.
What are the key properties of 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile?
2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile has a molecular weight of 646.75 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 90031508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).