1-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]cyclopropane-1-carbonitrile

C23H18N4O2S — CID 58896995

IUPAC1-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C5(C#N)CC5)n4)ccnc32)cc1
InChIInChI=1S/C23H18N4O2S/c1-16-5-7-17(8-6-16)30(28,29)27-14-10-19-18(9-13-25-22(19)27)20-3-2-4-21(26-20)23(15-24)11-12-23/h2-10,13-14H,11-12H2,1H3
InChIKeyQDNOVIAAFXATGF-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.20
Rot. Bonds4

About 1-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]cyclopropane-1-carbonitrile

1-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]cyclopropane-1-carbonitrile (PubChem CID 58896995) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
PubChem CID58896995
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name1-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C5(C#N)CC5)n4)ccnc32)cc1
InChIInChI=1S/C23H18N4O2S/c1-16-5-7-17(8-6-16)30(28,29)27-14-10-19-18(9-13-25-22(19)27)20-3-2-4-21(26-20)23(15-24)11-12-23/h2-10,13-14H,11-12H2,1H3
InChIKeyQDNOVIAAFXATGF-UHFFFAOYSA-N
XLogP4.20
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]acetamide
CID 117074121
3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid
CID 58896785
1-(4-methylphenyl)sulfonyl-4-[6-(2-methylpyrazol-3-yl)-2-methylsulfinylpyrimidin-4-yl]pyrrolo[2,3-b]pyridine
CID 155654948
1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 69081244
3-[2-(2-cyclohexylethynyl)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 162411035
5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbonitrile
CID 58382109
ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 135319162
(3R)-4-[6-(6-fluoro-4-methyl-3-pyridinyl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine
CID 155654946
4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 58691740
1-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-oxazol-4-yl]phenyl]-3-phenylurea
CID 68997056
N,N-dimethyl-4-[2-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]ethynyl]aniline
CID 162411036
(3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]morpholine
CID 155654954

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]cyclopropane-1-carbonitrile (CID 58896995) is 1-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]cyclopropane-1-carbonitrile is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C5(C#N)CC5)n4)ccnc32)cc1.
What is the InChIKey of 1-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]cyclopropane-1-carbonitrile?
The InChIKey is QDNOVIAAFXATGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-16-5-7-17(8-6-16)30(28,29)27-14-10-19-18(9-13-25-22(19)27)20-3-2-4-21(26-20)23(15-24)11-12-23/h2-10,13-14H,11-12H2,1H3.
What are the key properties of 1-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]cyclopropane-1-carbonitrile?
1-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]cyclopropane-1-carbonitrile has a molecular weight of 414.49 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 58896995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).