[3-(benzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C26H18F2N4O — CID 58086254

IUPAC[3-(benzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1c(F)ccc(NCc2ccccc2)c1F)c1c[nH]c2ncc(-c3cccnc3)cc12
InChIInChI=1S/C26H18F2N4O/c27-21-8-9-22(30-12-16-5-2-1-3-6-16)24(28)23(21)25(33)20-15-32-26-19(20)11-18(14-31-26)17-7-4-10-29-13-17/h1-11,13-15,30H,12H2,(H,31,32)
InChIKeyGYUMHPMZJWDOHM-UHFFFAOYSA-N
MW440.45 g/mol
LogP5.75
Rot. Bonds6

About [3-(benzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[3-(benzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 58086254) has the molecular formula C26H18F2N4O and a molecular weight of 440.45 g/mol. Its IUPAC name is [3-(benzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[3-(benzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID58086254
Molecular FormulaC26H18F2N4O
Molecular Weight440.45 g/mol
Exact Mass440.14
IUPAC Name[3-(benzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1c(F)ccc(NCc2ccccc2)c1F)c1c[nH]c2ncc(-c3cccnc3)cc12
InChIInChI=1S/C26H18F2N4O/c27-21-8-9-22(30-12-16-5-2-1-3-6-16)24(28)23(21)25(33)20-15-32-26-19(20)11-18(14-31-26)17-7-4-10-29-13-17/h1-11,13-15,30H,12H2,(H,31,32)
InChIKeyGYUMHPMZJWDOHM-UHFFFAOYSA-N
XLogP5.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(benzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [3-(benzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 58086254) is [3-(benzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [3-(benzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [3-(benzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is O=C(c1c(F)ccc(NCc2ccccc2)c1F)c1c[nH]c2ncc(-c3cccnc3)cc12.
What is the InChIKey of [3-(benzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is GYUMHPMZJWDOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O/c27-21-8-9-22(30-12-16-5-2-1-3-6-16)24(28)23(21)25(33)20-15-32-26-19(20)11-18(14-31-26)17-7-4-10-29-13-17/h1-11,13-15,30H,12H2,(H,31,32).
What are the key properties of [3-(benzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[3-(benzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 440.45 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 58086254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).