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

C19H10Cl2F3N5O3S — CID 25171235

IUPAC4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C19H10Cl2F3N5O3S/c20-9-5-14(29-33(31,32)10-1-2-13(21)12(6-10)19(22,23)24)16(26-7-9)17(30)15-11-3-4-25-18(11)28-8-27-15/h1-8,29H,(H,25,27,28)
InChIKeyQGSSAWJOQFRMTB-UHFFFAOYSA-N
MW516.29 g/mol
LogP4.71
Rot. Bonds5

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

4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 25171235) has the molecular formula C19H10Cl2F3N5O3S and a molecular weight of 516.29 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID25171235
Molecular FormulaC19H10Cl2F3N5O3S
Molecular Weight516.29 g/mol
Exact Mass514.98
IUPAC Name4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C19H10Cl2F3N5O3S/c20-9-5-14(29-33(31,32)10-1-2-13(21)12(6-10)19(22,23)24)16(26-7-9)17(30)15-11-3-4-25-18(11)28-8-27-15/h1-8,29H,(H,25,27,28)
InChIKeyQGSSAWJOQFRMTB-UHFFFAOYSA-N
XLogP4.71
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.29
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 25171235) is 4-chloro-N-[5-chloro-2-(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-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is O=C(c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ncnc2[nH]ccc12.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QGSSAWJOQFRMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2F3N5O3S/c20-9-5-14(29-33(31,32)10-1-2-13(21)12(6-10)19(22,23)24)16(26-7-9)17(30)15-11-3-4-25-18(11)28-8-27-15/h1-8,29H,(H,25,27,28).
What are the key properties of 4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 516.29 g/mol, XLogP of 4.71, 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-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25171235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).