3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine

C22H17F4N5O3S — CID 90116764

IUPAC3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCN(C)S(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(-c4ccc(C(F)(F)F)nc4)cc23)c1F
InChIInChI=1S/C22H17F4N5O3S/c1-31(2)35(33,34)30-17-5-3-4-14(19(17)23)20(32)16-11-29-21-15(16)8-13(10-28-21)12-6-7-18(27-9-12)22(24,25)26/h3-11,30H,1-2H3,(H,28,29)
InChIKeyNUWLJPIDBFKOMW-UHFFFAOYSA-N
MW507.47 g/mol
LogP4.23
Rot. Bonds6

About 3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine

3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90116764) has the molecular formula C22H17F4N5O3S and a molecular weight of 507.47 g/mol. Its IUPAC name is 3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90116764
Molecular FormulaC22H17F4N5O3S
Molecular Weight507.47 g/mol
Exact Mass507.10
IUPAC Name3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCN(C)S(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(-c4ccc(C(F)(F)F)nc4)cc23)c1F
InChIInChI=1S/C22H17F4N5O3S/c1-31(2)35(33,34)30-17-5-3-4-14(19(17)23)20(32)16-11-29-21-15(16)8-13(10-28-21)12-6-7-18(27-9-12)22(24,25)26/h3-11,30H,1-2H3,(H,28,29)
InChIKeyNUWLJPIDBFKOMW-UHFFFAOYSA-N
XLogP4.23
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine (CID 90116764) is 3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine is CN(C)S(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(-c4ccc(C(F)(F)F)nc4)cc23)c1F.
What is the InChIKey of 3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is NUWLJPIDBFKOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O3S/c1-31(2)35(33,34)30-17-5-3-4-14(19(17)23)20(32)16-11-29-21-15(16)8-13(10-28-21)12-6-7-18(27-9-12)22(24,25)26/h3-11,30H,1-2H3,(H,28,29).
What are the key properties of 3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 507.47 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90116764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).