3-(3,4-difluorophenyl)-1-[2-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methylamino]-3-pyridinyl]propan-1-one

C26H20F2N4OS — CID 159314699

IUPAC3-(3,4-difluorophenyl)-1-[2-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methylamino]-3-pyridinyl]propan-1-one
SMILESO=C(CCc1ccc(F)c(F)c1)c1cccnc1NCc1ccc(-c2c[nH]c3ncccc23)s1
InChIInChI=1S/C26H20F2N4OS/c27-21-8-5-16(13-22(21)28)6-9-23(33)19-4-2-12-30-26(19)31-14-17-7-10-24(34-17)20-15-32-25-18(20)3-1-11-29-25/h1-5,7-8,10-13,15H,6,9,14H2,(H,29,32)(H,30,31)
InChIKeyLCZIWJRAGVXLSJ-UHFFFAOYSA-N
MW474.54 g/mol
LogP6.39
Rot. Bonds8

About 3-(3,4-difluorophenyl)-1-[2-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methylamino]-3-pyridinyl]propan-1-one

3-(3,4-difluorophenyl)-1-[2-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methylamino]-3-pyridinyl]propan-1-one (PubChem CID 159314699) has the molecular formula C26H20F2N4OS and a molecular weight of 474.54 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-[2-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methylamino]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-[2-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methylamino]-3-pyridinyl]propan-1-one
PubChem CID159314699
Molecular FormulaC26H20F2N4OS
Molecular Weight474.54 g/mol
Exact Mass474.13
IUPAC Name3-(3,4-difluorophenyl)-1-[2-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methylamino]-3-pyridinyl]propan-1-one
SMILESO=C(CCc1ccc(F)c(F)c1)c1cccnc1NCc1ccc(-c2c[nH]c3ncccc23)s1
InChIInChI=1S/C26H20F2N4OS/c27-21-8-5-16(13-22(21)28)6-9-23(33)19-4-2-12-30-26(19)31-14-17-7-10-24(34-17)20-15-32-25-18(20)3-1-11-29-25/h1-5,7-8,10-13,15H,6,9,14H2,(H,29,32)(H,30,31)
InChIKeyLCZIWJRAGVXLSJ-UHFFFAOYSA-N
XLogP6.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-difluorophenyl)-1-[2-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methylamino]-3-pyridinyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-[2-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methylamino]-3-pyridinyl]propan-1-one?
The IUPAC name of 3-(3,4-difluorophenyl)-1-[2-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methylamino]-3-pyridinyl]propan-1-one (CID 159314699) is 3-(3,4-difluorophenyl)-1-[2-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methylamino]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-[2-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methylamino]-3-pyridinyl]propan-1-one?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-[2-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methylamino]-3-pyridinyl]propan-1-one is O=C(CCc1ccc(F)c(F)c1)c1cccnc1NCc1ccc(-c2c[nH]c3ncccc23)s1.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-[2-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methylamino]-3-pyridinyl]propan-1-one?
The InChIKey is LCZIWJRAGVXLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N4OS/c27-21-8-5-16(13-22(21)28)6-9-23(33)19-4-2-12-30-26(19)31-14-17-7-10-24(34-17)20-15-32-25-18(20)3-1-11-29-25/h1-5,7-8,10-13,15H,6,9,14H2,(H,29,32)(H,30,31).
What are the key properties of 3-(3,4-difluorophenyl)-1-[2-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methylamino]-3-pyridinyl]propan-1-one?
3-(3,4-difluorophenyl)-1-[2-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methylamino]-3-pyridinyl]propan-1-one has a molecular weight of 474.54 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-[2-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methylamino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 159314699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).