4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C20H12Cl2F3N5O3S — CID 25171029

IUPAC4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCn1ccc2c(C(=O)c3ncc(Cl)cc3NS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)ncnc21
InChIInChI=1S/C20H12Cl2F3N5O3S/c1-30-5-4-12-16(27-9-28-19(12)30)18(31)17-15(6-10(21)8-26-17)29-34(32,33)11-2-3-14(22)13(7-11)20(23,24)25/h2-9,29H,1H3
InChIKeyMIGIAWCGEFRREZ-UHFFFAOYSA-N
MW530.32 g/mol
LogP4.72
Rot. Bonds5

About 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 25171029) has the molecular formula C20H12Cl2F3N5O3S and a molecular weight of 530.32 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID25171029
Molecular FormulaC20H12Cl2F3N5O3S
Molecular Weight530.32 g/mol
Exact Mass529.00
IUPAC Name4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCn1ccc2c(C(=O)c3ncc(Cl)cc3NS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)ncnc21
InChIInChI=1S/C20H12Cl2F3N5O3S/c1-30-5-4-12-16(27-9-28-19(12)30)18(31)17-15(6-10(21)8-26-17)29-34(32,33)11-2-3-14(22)13(7-11)20(23,24)25/h2-9,29H,1H3
InChIKeyMIGIAWCGEFRREZ-UHFFFAOYSA-N
XLogP4.72
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.32
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

Ilacirnon
CID 25134303
Aminoimidazo[1,2-a]pyridine deriv. 2g
CID 5330606
Ilacirnon Sodium
CID 137552094
4-Chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 25171235
6-[3-(5-chloro-2-methylpyridine-3-sulfonamido)-2,6-difluorophenyl]-5-fluoro-N-methylimidazo[1,5-a]pyrazine-1-carboxamide
CID 164593845
6-[3-(5-chloro-2-methylpyridine-3-sulfonamido)-2,6-difluorophenyl]-N-methylimidazo[1,5-a]pyrazine-1-carboxamide
CID 164594156
US12139488, Example 224
CID 172879087
3-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485067
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485211
4-Chloro-n-[5-chloro-2-(7h-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-phenyl]-3-trifluoromethyl-benzenesulfonamide
CID 25171027
4-Chloro-N-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 25171028
4-chloro-N-[5-(methoxymethyl)-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 25171030

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 25171029) is 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is Cn1ccc2c(C(=O)c3ncc(Cl)cc3NS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)ncnc21.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MIGIAWCGEFRREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F3N5O3S/c1-30-5-4-12-16(27-9-28-19(12)30)18(31)17-15(6-10(21)8-26-17)29-34(32,33)11-2-3-14(22)13(7-11)20(23,24)25/h2-9,29H,1H3.
What are the key properties of 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 530.32 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25171029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).