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

C19H11ClF3N5O3S — CID 25171028

IUPAC4-chloro-N-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C19H11ClF3N5O3S/c20-13-4-3-10(8-12(13)19(21,22)23)32(30,31)28-14-2-1-6-24-16(14)17(29)15-11-5-7-25-18(11)27-9-26-15/h1-9,28H,(H,25,26,27)
InChIKeyVZMBNJFCSZIJSL-UHFFFAOYSA-N
MW481.84 g/mol
LogP4.06
Rot. Bonds5

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

4-chloro-N-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 25171028) has the molecular formula C19H11ClF3N5O3S and a molecular weight of 481.84 g/mol. Its IUPAC name is 4-chloro-N-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID25171028
Molecular FormulaC19H11ClF3N5O3S
Molecular Weight481.84 g/mol
Exact Mass481.02
IUPAC Name4-chloro-N-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C19H11ClF3N5O3S/c20-13-4-3-10(8-12(13)19(21,22)23)32(30,31)28-14-2-1-6-24-16(14)17(29)15-11-5-7-25-18(11)27-9-26-15/h1-9,28H,(H,25,26,27)
InChIKeyVZMBNJFCSZIJSL-UHFFFAOYSA-N
XLogP4.06
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.84
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 25171028) is 4-chloro-N-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is O=C(c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ncnc2[nH]ccc12.
What is the InChIKey of 4-chloro-N-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VZMBNJFCSZIJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N5O3S/c20-13-4-3-10(8-12(13)19(21,22)23)32(30,31)28-14-2-1-6-24-16(14)17(29)15-11-5-7-25-18(11)27-9-26-15/h1-9,28H,(H,25,26,27).
What are the key properties of 4-chloro-N-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 481.84 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25171028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).