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

C20H12Cl2F3N5O3S — CID 58268198

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

4-chloro-N-[5-chloro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58268198) has the molecular formula C20H12Cl2F3N5O3S and a molecular weight of 530.32 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-chloro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 58268198
• Molecular Formula: C20H12Cl2F3N5O3S
• Molecular Weight: 530.32 g/mol
• Exact Mass: 529.00
• IUPAC Name: 4-chloro-N-[5-chloro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: Cc1nc(C(=O)c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c2cc[nH]c2n1
• InChI: InChI=1S/C20H12Cl2F3N5O3S/c1-9-28-16(12-4-5-26-19(12)29-9)18(31)17-15(6-10(21)8-27-17)30-34(32,33)11-2-3-14(22)13(7-11)20(23,24)25/h2-8,30H,1H3,(H,26,28,29)
• InChIKey: KXILYPGIZVQCIX-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.32
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 4-chloro-N-[5-chloro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 58268198) is 4-chloro-N-[5-chloro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[5-chloro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[5-chloro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1nc(C(=O)c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c2cc[nH]c2n1.

What is the InChIKey of 4-chloro-N-[5-chloro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is KXILYPGIZVQCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F3N5O3S/c1-9-28-16(12-4-5-26-19(12)29-9)18(31)17-15(6-10(21)8-27-17)30-34(32,33)11-2-3-14(22)13(7-11)20(23,24)25/h2-8,30H,1H3,(H,26,28,29).

What are the key properties of 4-chloro-N-[5-chloro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

4-chloro-N-[5-chloro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 530.32 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-chloro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58268198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).