4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile

C20H13ClF3N5O2S — CID 171614763

IUPAC4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3cn(C)nc3C(F)(F)F)cc3c(Cl)c(C#N)cnc32)cc1
InChIInChI=1S/C20H13ClF3N5O2S/c1-11-3-5-13(6-4-11)32(30,31)29-16(15-10-28(2)27-18(15)20(22,23)24)7-14-17(21)12(8-25)9-26-19(14)29/h3-7,9-10H,1-2H3
InChIKeyAHWDIQJMPOMFEL-UHFFFAOYSA-N
MW479.87 g/mol
LogP4.53
Rot. Bonds3

About 4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile

4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614763) has the molecular formula C20H13ClF3N5O2S and a molecular weight of 479.87 g/mol. Its IUPAC name is 4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614763
Molecular FormulaC20H13ClF3N5O2S
Molecular Weight479.87 g/mol
Exact Mass479.04
IUPAC Name4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3cn(C)nc3C(F)(F)F)cc3c(Cl)c(C#N)cnc32)cc1
InChIInChI=1S/C20H13ClF3N5O2S/c1-11-3-5-13(6-4-11)32(30,31)29-16(15-10-28(2)27-18(15)20(22,23)24)7-14-17(21)12(8-25)9-26-19(14)29/h3-7,9-10H,1-2H3
InChIKeyAHWDIQJMPOMFEL-UHFFFAOYSA-N
XLogP4.53
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.87
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614763) is 4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2c(-c3cn(C)nc3C(F)(F)F)cc3c(Cl)c(C#N)cnc32)cc1.
What is the InChIKey of 4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is AHWDIQJMPOMFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O2S/c1-11-3-5-13(6-4-11)32(30,31)29-16(15-10-28(2)27-18(15)20(22,23)24)7-14-17(21)12(8-25)9-26-19(14)29/h3-7,9-10H,1-2H3.
What are the key properties of 4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 479.87 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).