4-chloro-2-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile

C21H18ClN5O3S — CID 171614747

IUPAC4-chloro-2-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3cnn(C[C@H](C)O)c3)cc3c(Cl)c(C#N)cnc32)cc1
InChIInChI=1S/C21H18ClN5O3S/c1-13-3-5-17(6-4-13)31(29,30)27-19(16-10-25-26(12-16)11-14(2)28)7-18-20(22)15(8-23)9-24-21(18)27/h3-7,9-10,12,14,28H,11H2,1-2H3/t14-/m0/s1
InChIKeyZQWHXTXLPAXLMO-AWEZNQCLSA-N
MW455.93 g/mol
LogP3.35
Rot. Bonds5

About 4-chloro-2-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile

4-chloro-2-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614747) has the molecular formula C21H18ClN5O3S and a molecular weight of 455.93 g/mol. Its IUPAC name is 4-chloro-2-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614747
Molecular FormulaC21H18ClN5O3S
Molecular Weight455.93 g/mol
Exact Mass455.08
IUPAC Name4-chloro-2-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3cnn(C[C@H](C)O)c3)cc3c(Cl)c(C#N)cnc32)cc1
InChIInChI=1S/C21H18ClN5O3S/c1-13-3-5-17(6-4-13)31(29,30)27-19(16-10-25-26(12-16)11-14(2)28)7-18-20(22)15(8-23)9-24-21(18)27/h3-7,9-10,12,14,28H,11H2,1-2H3/t14-/m0/s1
InChIKeyZQWHXTXLPAXLMO-AWEZNQCLSA-N
XLogP3.35
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-chloro-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614716
4-chloro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 90054272
4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614899
5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine
CID 177130203
1-[5-[5-chloro-2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67002733
3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol
CID 67003382
tert-butyl 3-[6-[5-cyano-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 171614827
[4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclohexyl]-methylborinic acid
CID 123364098
2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbonitrile;N-propan-2-ylpropan-2-amine
CID 158086838
1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67002761
1-[4-(3-chloroisoquinolin-6-yl)pyrazol-1-yl]propan-2-ol
CID 118274571
5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-[3-[(4-methoxyphenyl)methoxy]oxetan-3-yl]-1,3-thiazole
CID 67003555

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-chloro-2-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614747) is 4-chloro-2-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2c(-c3cnn(C[C@H](C)O)c3)cc3c(Cl)c(C#N)cnc32)cc1.
What is the InChIKey of 4-chloro-2-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is ZQWHXTXLPAXLMO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18ClN5O3S/c1-13-3-5-17(6-4-13)31(29,30)27-19(16-10-25-26(12-16)11-14(2)28)7-18-20(22)15(8-23)9-24-21(18)27/h3-7,9-10,12,14,28H,11H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-chloro-2-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
4-chloro-2-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 455.93 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).