5-[3-[2,6-difluoro-3-[(3-fluorophenyl)methylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dihydroindol-2-one

C29H19F3N4O2 — CID 123603315

IUPAC5-[3-[2,6-difluoro-3-[(3-fluorophenyl)methylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NCc6cccc(F)c6)c5F)c4c3)ccc2N1
InChIInChI=1S/C29H19F3N4O2/c30-19-3-1-2-15(8-19)12-33-24-7-5-22(31)26(27(24)32)28(38)21-14-35-29-20(21)10-18(13-34-29)16-4-6-23-17(9-16)11-25(37)36-23/h1-10,13-14,33H,11-12H2,(H,34,35)(H,36,37)
InChIKeyAQIGUIDMTUBVPU-UHFFFAOYSA-N
MW512.49 g/mol
LogP5.98
Rot. Bonds6

About 5-[3-[2,6-difluoro-3-[(3-fluorophenyl)methylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dihydroindol-2-one

5-[3-[2,6-difluoro-3-[(3-fluorophenyl)methylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dihydroindol-2-one (PubChem CID 123603315) has the molecular formula C29H19F3N4O2 and a molecular weight of 512.49 g/mol. Its IUPAC name is 5-[3-[2,6-difluoro-3-[(3-fluorophenyl)methylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[3-[2,6-difluoro-3-[(3-fluorophenyl)methylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dihydroindol-2-one
PubChem CID123603315
Molecular FormulaC29H19F3N4O2
Molecular Weight512.49 g/mol
Exact Mass512.15
IUPAC Name5-[3-[2,6-difluoro-3-[(3-fluorophenyl)methylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NCc6cccc(F)c6)c5F)c4c3)ccc2N1
InChIInChI=1S/C29H19F3N4O2/c30-19-3-1-2-15(8-19)12-33-24-7-5-22(31)26(27(24)32)28(38)21-14-35-29-20(21)10-18(13-34-29)16-4-6-23-17(9-16)11-25(37)36-23/h1-10,13-14,33H,11-12H2,(H,34,35)(H,36,37)
InChIKeyAQIGUIDMTUBVPU-UHFFFAOYSA-N
XLogP5.98
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2,6-difluoro-3-[(3-fluorophenyl)methylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dihydroindol-2-one?
The IUPAC name of 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) is 5-[3-[2,6-difluoro-3-[(3-fluorophenyl)methylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[3-[2,6-difluoro-3-[(3-fluorophenyl)methylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[3-[2,6-difluoro-3-[(3-fluorophenyl)methylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dihydroindol-2-one is O=C1Cc2cc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NCc6cccc(F)c6)c5F)c4c3)ccc2N1.
What is the InChIKey of 5-[3-[2,6-difluoro-3-[(3-fluorophenyl)methylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dihydroindol-2-one?
The InChIKey is AQIGUIDMTUBVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N4O2/c30-19-3-1-2-15(8-19)12-33-24-7-5-22(31)26(27(24)32)28(38)21-14-35-29-20(21)10-18(13-34-29)16-4-6-23-17(9-16)11-25(37)36-23/h1-10,13-14,33H,11-12H2,(H,34,35)(H,36,37).
What are the key properties of 5-[3-[2,6-difluoro-3-[(3-fluorophenyl)methylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dihydroindol-2-one?
5-[3-[2,6-difluoro-3-[(3-fluorophenyl)methylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dihydroindol-2-one has a molecular weight of 512.49 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2,6-difluoro-3-[(3-fluorophenyl)methylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 123603315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).