5-(1-amino-1-oxopentan-3-yl)-3-[2,6-difluoro-3-[N-sulfino-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine

C26H21F5N4O4S — CID 123368436

IUPAC5-(1-amino-1-oxopentan-3-yl)-3-[2,6-difluoro-3-[N-sulfino-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCC(CC(N)=O)c1cnc2[nH]cc(C(=O)c3c(F)ccc(N(c4ccc(C(F)(F)F)cc4)S(=O)O)c3F)c2c1
InChIInChI=1S/C26H21F5N4O4S/c1-2-13(10-21(32)36)14-9-17-18(12-34-25(17)33-11-14)24(37)22-19(27)7-8-20(23(22)28)35(40(38)39)16-5-3-15(4-6-16)26(29,30)31/h3-9,11-13H,2,10H2,1H3,(H2,32,36)(H,33,34)(H,38,39)
InChIKeyXWBCEDFDXLPHRM-UHFFFAOYSA-N
MW580.54 g/mol
LogP5.73
Rot. Bonds9

About 5-(1-amino-1-oxopentan-3-yl)-3-[2,6-difluoro-3-[N-sulfino-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine

5-(1-amino-1-oxopentan-3-yl)-3-[2,6-difluoro-3-[N-sulfino-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 123368436) has the molecular formula C26H21F5N4O4S and a molecular weight of 580.54 g/mol. Its IUPAC name is 5-(1-amino-1-oxopentan-3-yl)-3-[2,6-difluoro-3-[N-sulfino-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(1-amino-1-oxopentan-3-yl)-3-[2,6-difluoro-3-[N-sulfino-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID123368436
Molecular FormulaC26H21F5N4O4S
Molecular Weight580.54 g/mol
Exact Mass580.12
IUPAC Name5-(1-amino-1-oxopentan-3-yl)-3-[2,6-difluoro-3-[N-sulfino-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCC(CC(N)=O)c1cnc2[nH]cc(C(=O)c3c(F)ccc(N(c4ccc(C(F)(F)F)cc4)S(=O)O)c3F)c2c1
InChIInChI=1S/C26H21F5N4O4S/c1-2-13(10-21(32)36)14-9-17-18(12-34-25(17)33-11-14)24(37)22-19(27)7-8-20(23(22)28)35(40(38)39)16-5-3-15(4-6-16)26(29,30)31/h3-9,11-13H,2,10H2,1H3,(H2,32,36)(H,33,34)(H,38,39)
InChIKeyXWBCEDFDXLPHRM-UHFFFAOYSA-N
XLogP5.73
TPSA129.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

5-(2-carboxyethyl)-3-[2,6-difluoro-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 67089022
2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
CID 67375509
3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 90117086
3-(5-ethoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorobenzamide
CID 68669544
[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]methanone
CID 143711906
3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-5-(4-sulfamoylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 91404875
5-(3-carboxyphenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 90932588
N-[2,4-difluoro-3-[5-(1-imino-3-piperidin-4-yliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfinamide
CID 123343459
5-(4-acetamidophenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 90751588
5-(6-acetamido-3-pyridinyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 91399428
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]phenyl]methanone
CID 143384309
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[3-(trifluoromethyl)anilino]phenyl]methanone
CID 174755838

Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-1-oxopentan-3-yl)-3-[2,6-difluoro-3-[N-sulfino-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(1-amino-1-oxopentan-3-yl)-3-[2,6-difluoro-3-[N-sulfino-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 123368436) is 5-(1-amino-1-oxopentan-3-yl)-3-[2,6-difluoro-3-[N-sulfino-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(1-amino-1-oxopentan-3-yl)-3-[2,6-difluoro-3-[N-sulfino-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(1-amino-1-oxopentan-3-yl)-3-[2,6-difluoro-3-[N-sulfino-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine is CCC(CC(N)=O)c1cnc2[nH]cc(C(=O)c3c(F)ccc(N(c4ccc(C(F)(F)F)cc4)S(=O)O)c3F)c2c1.
What is the InChIKey of 5-(1-amino-1-oxopentan-3-yl)-3-[2,6-difluoro-3-[N-sulfino-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is XWBCEDFDXLPHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F5N4O4S/c1-2-13(10-21(32)36)14-9-17-18(12-34-25(17)33-11-14)24(37)22-19(27)7-8-20(23(22)28)35(40(38)39)16-5-3-15(4-6-16)26(29,30)31/h3-9,11-13H,2,10H2,1H3,(H2,32,36)(H,33,34)(H,38,39).
What are the key properties of 5-(1-amino-1-oxopentan-3-yl)-3-[2,6-difluoro-3-[N-sulfino-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?
5-(1-amino-1-oxopentan-3-yl)-3-[2,6-difluoro-3-[N-sulfino-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 580.54 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-1-oxopentan-3-yl)-3-[2,6-difluoro-3-[N-sulfino-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123368436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).