[cyclopentyl-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate

C21H20F3N3O4S — CID 87524755

IUPAC[cyclopentyl-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate
SMILESCc1cc2c(-c3ccc(S(=O)(=O)N(OC(=O)C(F)(F)F)C4CCCC4)cc3)ccnc2[nH]1
InChIInChI=1S/C21H20F3N3O4S/c1-13-12-18-17(10-11-25-19(18)26-13)14-6-8-16(9-7-14)32(29,30)27(15-4-2-3-5-15)31-20(28)21(22,23)24/h6-12,15H,2-5H2,1H3,(H,25,26)
InChIKeyUIEAKZMXTYABFD-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.49
Rot. Bonds5

About [cyclopentyl-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate

[cyclopentyl-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 87524755) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is [cyclopentyl-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[cyclopentyl-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate
PubChem CID87524755
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Name[cyclopentyl-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate
SMILESCc1cc2c(-c3ccc(S(=O)(=O)N(OC(=O)C(F)(F)F)C4CCCC4)cc3)ccnc2[nH]1
InChIInChI=1S/C21H20F3N3O4S/c1-13-12-18-17(10-11-25-19(18)26-13)14-6-8-16(9-7-14)32(29,30)27(15-4-2-3-5-15)31-20(28)21(22,23)24/h6-12,15H,2-5H2,1H3,(H,25,26)
InChIKeyUIEAKZMXTYABFD-UHFFFAOYSA-N
XLogP4.49
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [cyclopentyl-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [cyclopentyl-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate (CID 87524755) is [cyclopentyl-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [cyclopentyl-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [cyclopentyl-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate is Cc1cc2c(-c3ccc(S(=O)(=O)N(OC(=O)C(F)(F)F)C4CCCC4)cc3)ccnc2[nH]1.
What is the InChIKey of [cyclopentyl-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate?
The InChIKey is UIEAKZMXTYABFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c1-13-12-18-17(10-11-25-19(18)26-13)14-6-8-16(9-7-14)32(29,30)27(15-4-2-3-5-15)31-20(28)21(22,23)24/h6-12,15H,2-5H2,1H3,(H,25,26).
What are the key properties of [cyclopentyl-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate?
[cyclopentyl-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 467.47 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclopentyl-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87524755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).