(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[3-(trifluoromethyl)anilino]phenyl]methanone

C21H11ClF5N3O — CID 174755838

IUPAC(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[3-(trifluoromethyl)anilino]phenyl]methanone
SMILESO=C(c1c(F)ccc(Nc2cccc(C(F)(F)F)c2)c1F)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C21H11ClF5N3O/c22-11-7-13-14(9-29-20(13)28-8-11)19(31)17-15(23)4-5-16(18(17)24)30-12-3-1-2-10(6-12)21(25,26)27/h1-9,30H,(H,28,29)
InChIKeyKDVPKRPYSIMZBK-UHFFFAOYSA-N
MW451.78 g/mol
LogP6.49
Rot. Bonds4

About (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[3-(trifluoromethyl)anilino]phenyl]methanone

(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[3-(trifluoromethyl)anilino]phenyl]methanone (PubChem CID 174755838) has the molecular formula C21H11ClF5N3O and a molecular weight of 451.78 g/mol. Its IUPAC name is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[3-(trifluoromethyl)anilino]phenyl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[3-(trifluoromethyl)anilino]phenyl]methanone
PubChem CID174755838
Molecular FormulaC21H11ClF5N3O
Molecular Weight451.78 g/mol
Exact Mass451.05
IUPAC Name(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[3-(trifluoromethyl)anilino]phenyl]methanone
SMILESO=C(c1c(F)ccc(Nc2cccc(C(F)(F)F)c2)c1F)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C21H11ClF5N3O/c22-11-7-13-14(9-29-20(13)28-8-11)19(31)17-15(23)4-5-16(18(17)24)30-12-3-1-2-10(6-12)21(25,26)27/h1-9,30H,(H,28,29)
InChIKeyKDVPKRPYSIMZBK-UHFFFAOYSA-N
XLogP6.49
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.78
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide
CID 66646842
[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]methanone
CID 143711906
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1H-1,2,4-triazole-5-sulfonamide
CID 66646515
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 24997397
2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
CID 67375509
5-[[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]sulfamoyl]furan-2-carboxylic acid
CID 141372460
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,3,3,3-pentadeuteriopropane-1-sulfonamide
CID 76974090
3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 90117086
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 144729571
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,1,3-benzothiadiazole-5-sulfonamide
CID 140581004
(3-amino-6-chloro-2-fluorophenyl)-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 68669752

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[3-(trifluoromethyl)anilino]phenyl]methanone?
The IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[3-(trifluoromethyl)anilino]phenyl]methanone (CID 174755838) is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[3-(trifluoromethyl)anilino]phenyl]methanone.
What is the SMILES notation for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[3-(trifluoromethyl)anilino]phenyl]methanone?
The canonical SMILES for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[3-(trifluoromethyl)anilino]phenyl]methanone is O=C(c1c(F)ccc(Nc2cccc(C(F)(F)F)c2)c1F)c1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[3-(trifluoromethyl)anilino]phenyl]methanone?
The InChIKey is KDVPKRPYSIMZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF5N3O/c22-11-7-13-14(9-29-20(13)28-8-11)19(31)17-15(23)4-5-16(18(17)24)30-12-3-1-2-10(6-12)21(25,26)27/h1-9,30H,(H,28,29).
What are the key properties of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[3-(trifluoromethyl)anilino]phenyl]methanone?
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[3-(trifluoromethyl)anilino]phenyl]methanone has a molecular weight of 451.78 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[3-(trifluoromethyl)anilino]phenyl]methanone is sourced from PubChem (CID 174755838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).