2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanesulfonamide

C14H13ClF3N5O2S — CID 66859429

IUPAC2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanesulfonamide
SMILESCn1nc(C(F)(F)F)c(CCS(N)(=O)=O)c1-n1ccc2cc(Cl)cnc21
InChIInChI=1S/C14H13ClF3N5O2S/c1-22-13(23-4-2-8-6-9(15)7-20-12(8)23)10(3-5-26(19,24)25)11(21-22)14(16,17)18/h2,4,6-7H,3,5H2,1H3,(H2,19,24,25)
InChIKeyHOGSCHVUNLQZAT-UHFFFAOYSA-N
MW407.81 g/mol
LogP2.26
Rot. Bonds4

About 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanesulfonamide

2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanesulfonamide (PubChem CID 66859429) has the molecular formula C14H13ClF3N5O2S and a molecular weight of 407.81 g/mol. Its IUPAC name is 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanesulfonamide
PubChem CID66859429
Molecular FormulaC14H13ClF3N5O2S
Molecular Weight407.81 g/mol
Exact Mass407.04
IUPAC Name2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanesulfonamide
SMILESCn1nc(C(F)(F)F)c(CCS(N)(=O)=O)c1-n1ccc2cc(Cl)cnc21
InChIInChI=1S/C14H13ClF3N5O2S/c1-22-13(23-4-2-8-6-9(15)7-20-12(8)23)10(3-5-26(19,24)25)11(21-22)14(16,17)18/h2,4,6-7H,3,5H2,1H3,(H2,19,24,25)
InChIKeyHOGSCHVUNLQZAT-UHFFFAOYSA-N
XLogP2.26
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanesulfonamide?
The IUPAC name of 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanesulfonamide (CID 66859429) is 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanesulfonamide.
What is the SMILES notation for 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanesulfonamide?
The canonical SMILES for 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanesulfonamide is Cn1nc(C(F)(F)F)c(CCS(N)(=O)=O)c1-n1ccc2cc(Cl)cnc21.
What is the InChIKey of 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanesulfonamide?
The InChIKey is HOGSCHVUNLQZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N5O2S/c1-22-13(23-4-2-8-6-9(15)7-20-12(8)23)10(3-5-26(19,24)25)11(21-22)14(16,17)18/h2,4,6-7H,3,5H2,1H3,(H2,19,24,25).
What are the key properties of 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanesulfonamide?
2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanesulfonamide has a molecular weight of 407.81 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanesulfonamide is sourced from PubChem (CID 66859429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).