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

C21H16ClF2N5O3S — CID 171614756

IUPAC4-chloro-2-[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3cnn(CCOC(F)F)c3)cc3c(Cl)c(C#N)cnc32)cc1
InChIInChI=1S/C21H16ClF2N5O3S/c1-13-2-4-16(5-3-13)33(30,31)29-18(8-17-19(22)14(9-25)10-26-20(17)29)15-11-27-28(12-15)6-7-32-21(23)24/h2-5,8,10-12,21H,6-7H2,1H3
InChIKeyGIIHWMGPDYNWTM-UHFFFAOYSA-N
MW491.91 g/mol
LogP4.21
Rot. Bonds7

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

4-chloro-2-[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614756) has the molecular formula C21H16ClF2N5O3S and a molecular weight of 491.91 g/mol. Its IUPAC name is 4-chloro-2-[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614756
Molecular FormulaC21H16ClF2N5O3S
Molecular Weight491.91 g/mol
Exact Mass491.06
IUPAC Name4-chloro-2-[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3cnn(CCOC(F)F)c3)cc3c(Cl)c(C#N)cnc32)cc1
InChIInChI=1S/C21H16ClF2N5O3S/c1-13-2-4-16(5-3-13)33(30,31)29-18(8-17-19(22)14(9-25)10-26-20(17)29)15-11-27-28(12-15)6-7-32-21(23)24/h2-5,8,10-12,21H,6-7H2,1H3
InChIKeyGIIHWMGPDYNWTM-UHFFFAOYSA-N
XLogP4.21
TPSA102.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.91
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-chloro-2-[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614756) is 4-chloro-2-[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2c(-c3cnn(CCOC(F)F)c3)cc3c(Cl)c(C#N)cnc32)cc1.
What is the InChIKey of 4-chloro-2-[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is GIIHWMGPDYNWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O3S/c1-13-2-4-16(5-3-13)33(30,31)29-18(8-17-19(22)14(9-25)10-26-20(17)29)15-11-27-28(12-15)6-7-32-21(23)24/h2-5,8,10-12,21H,6-7H2,1H3.
What are the key properties of 4-chloro-2-[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
4-chloro-2-[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 491.91 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).