5-chloro-3-[3-[[2-cyclopropylethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine

C20H20ClFN4O3S — CID 90117169

IUPAC5-chloro-3-[3-[[2-cyclopropylethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCN(CCC1CC1)S(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
InChIInChI=1S/C20H20ClFN4O3S/c1-26(8-7-12-5-6-12)30(28,29)25-17-4-2-3-14(18(17)22)19(27)16-11-24-20-15(16)9-13(21)10-23-20/h2-4,9-12,25H,5-8H2,1H3,(H,23,24)
InChIKeyXLSDTGHVAZBOPN-UHFFFAOYSA-N
MW450.92 g/mol
LogP3.97
Rot. Bonds8

About 5-chloro-3-[3-[[2-cyclopropylethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine

5-chloro-3-[3-[[2-cyclopropylethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90117169) has the molecular formula C20H20ClFN4O3S and a molecular weight of 450.92 g/mol. Its IUPAC name is 5-chloro-3-[3-[[2-cyclopropylethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-chloro-3-[3-[[2-cyclopropylethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90117169
Molecular FormulaC20H20ClFN4O3S
Molecular Weight450.92 g/mol
Exact Mass450.09
IUPAC Name5-chloro-3-[3-[[2-cyclopropylethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCN(CCC1CC1)S(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
InChIInChI=1S/C20H20ClFN4O3S/c1-26(8-7-12-5-6-12)30(28,29)25-17-4-2-3-14(18(17)22)19(27)16-11-24-20-15(16)9-13(21)10-23-20/h2-4,9-12,25H,5-8H2,1H3,(H,23,24)
InChIKeyXLSDTGHVAZBOPN-UHFFFAOYSA-N
XLogP3.97
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[3-[[2-cyclopropylethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-chloro-3-[3-[[2-cyclopropylethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 90117169) is 5-chloro-3-[3-[[2-cyclopropylethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-chloro-3-[3-[[2-cyclopropylethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-chloro-3-[3-[[2-cyclopropylethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine is CN(CCC1CC1)S(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F.
What is the InChIKey of 5-chloro-3-[3-[[2-cyclopropylethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is XLSDTGHVAZBOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3S/c1-26(8-7-12-5-6-12)30(28,29)25-17-4-2-3-14(18(17)22)19(27)16-11-24-20-15(16)9-13(21)10-23-20/h2-4,9-12,25H,5-8H2,1H3,(H,23,24).
What are the key properties of 5-chloro-3-[3-[[2-cyclopropylethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?
5-chloro-3-[3-[[2-cyclopropylethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 450.92 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[3-[[2-cyclopropylethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90117169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).