[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]methanone

C29H19ClF5N3O — CID 143711906

IUPAC[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]methanone
SMILESO=C(c1c(F)ccc(NCCc2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C29H19ClF5N3O/c30-20-7-3-17(4-8-20)18-13-21-22(15-38-28(21)37-14-18)27(39)25-23(31)9-10-24(26(25)32)36-12-11-16-1-5-19(6-2-16)29(33,34)35/h1-10,13-15,36H,11-12H2,(H,37,38)
InChIKeyBHPJAPSPBRVULV-UHFFFAOYSA-N
MW555.93 g/mol
LogP8.07
Rot. Bonds7

About [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]methanone

[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]methanone (PubChem CID 143711906) has the molecular formula C29H19ClF5N3O and a molecular weight of 555.93 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]methanone
PubChem CID143711906
Molecular FormulaC29H19ClF5N3O
Molecular Weight555.93 g/mol
Exact Mass555.11
IUPAC Name[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]methanone
SMILESO=C(c1c(F)ccc(NCCc2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C29H19ClF5N3O/c30-20-7-3-17(4-8-20)18-13-21-22(15-38-28(21)37-14-18)27(39)25-23(31)9-10-24(26(25)32)36-12-11-16-1-5-19(6-2-16)29(33,34)35/h1-10,13-15,36H,11-12H2,(H,37,38)
InChIKeyBHPJAPSPBRVULV-UHFFFAOYSA-N
XLogP8.07
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.93
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-phenylethanesulfonamide
CID 135240278
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-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;hydrochloride
CID 71617851
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide
CID 129047871
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;oxalic acid
CID 46940825
[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(3-methylbutylsulfanylamino)phenyl]methanone
CID 135248788
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[3-(trifluoromethyl)anilino]phenyl]methanone
CID 174755838
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclobutanesulfonamide
CID 135248904
[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(2-propylsulfonylethyl)phenyl]methanone
CID 123636513
N-[2,4-difluoro-3-[5-[4-(2-oxopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 158342197

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]methanone?
The IUPAC name of [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]methanone (CID 143711906) is [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]methanone?
The canonical SMILES for [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]methanone is O=C(c1c(F)ccc(NCCc2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12.
What is the InChIKey of [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]methanone?
The InChIKey is BHPJAPSPBRVULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClF5N3O/c30-20-7-3-17(4-8-20)18-13-21-22(15-38-28(21)37-14-18)27(39)25-23(31)9-10-24(26(25)32)36-12-11-16-1-5-19(6-2-16)29(33,34)35/h1-10,13-15,36H,11-12H2,(H,37,38).
What are the key properties of [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]methanone?
[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]methanone has a molecular weight of 555.93 g/mol, XLogP of 8.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]methanone is sourced from PubChem (CID 143711906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).