[2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1H-indol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C29H19F3N4O — CID 123888749

IUPAC[2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1H-indol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1c(F)ccc(NCc2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3cccc4[nH]ccc34)cc12
InChIInChI=1S/C29H19F3N4O/c30-18-4-1-3-16(11-18)13-34-25-8-7-23(31)26(27(25)32)28(37)22-15-36-29-21(22)12-17(14-35-29)19-5-2-6-24-20(19)9-10-33-24/h1-12,14-15,33-34H,13H2,(H,35,36)
InChIKeyMOKAYEHUFXHZFA-UHFFFAOYSA-N
MW496.49 g/mol
LogP6.97
Rot. Bonds6

About [2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1H-indol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

[2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1H-indol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 123888749) has the molecular formula C29H19F3N4O and a molecular weight of 496.49 g/mol. Its IUPAC name is [2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1H-indol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1H-indol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID123888749
Molecular FormulaC29H19F3N4O
Molecular Weight496.49 g/mol
Exact Mass496.15
IUPAC Name[2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1H-indol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1c(F)ccc(NCc2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3cccc4[nH]ccc34)cc12
InChIInChI=1S/C29H19F3N4O/c30-18-4-1-3-16(11-18)13-34-25-8-7-23(31)26(27(25)32)28(37)22-15-36-29-21(22)12-17(14-35-29)19-5-2-6-24-20(19)9-10-33-24/h1-12,14-15,33-34H,13H2,(H,35,36)
InChIKeyMOKAYEHUFXHZFA-UHFFFAOYSA-N
XLogP6.97
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-[2,6-difluoro-3-[(3-fluorophenyl)methylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dihydroindol-2-one
CID 123603315
N-[2,4-difluoro-3-[5-(1H-indazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58368837
N-[2,4-difluoro-3-(5-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 135248830
(2,6-difluorophenyl)-[5-(2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 163364698
N-[3-[5-[2-(cyclopropylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
CID 58368824
N-[2,4-difluoro-3-[5-(2-isocyanopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58368855
N-[2,4-difluoro-3-[5-[2-(2-methylpropyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58368860
N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
CID 58368766
N-[2,4-difluoro-3-[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
CID 53262165
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-phenylethanesulfonamide
CID 135240278
[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-[2-(cyclopropylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfinamide
CID 123482353

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1H-indol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of [2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1H-indol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 123888749) is [2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1H-indol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for [2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1H-indol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for [2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1H-indol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is O=C(c1c(F)ccc(NCc2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3cccc4[nH]ccc34)cc12.
What is the InChIKey of [2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1H-indol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is MOKAYEHUFXHZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N4O/c30-18-4-1-3-16(11-18)13-34-25-8-7-23(31)26(27(25)32)28(37)22-15-36-29-21(22)12-17(14-35-29)19-5-2-6-24-20(19)9-10-33-24/h1-12,14-15,33-34H,13H2,(H,35,36).
What are the key properties of [2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1H-indol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
[2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1H-indol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 496.49 g/mol, XLogP of 6.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1H-indol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 123888749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).