5-fluoro-2-[1-(3-fluorophenyl)-3-methylbutyl]-1H-pyrrolo[2,3-b]pyridine

C18H18F2N2 — CID 141298050

IUPAC5-fluoro-2-[1-(3-fluorophenyl)-3-methylbutyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)CC(c1cccc(F)c1)c1cc2cc(F)cnc2[nH]1
InChIInChI=1S/C18H18F2N2/c1-11(2)6-16(12-4-3-5-14(19)7-12)17-9-13-8-15(20)10-21-18(13)22-17/h3-5,7-11,16H,6H2,1-2H3,(H,21,22)
InChIKeyGVOAPHUKKCKYEM-UHFFFAOYSA-N
MW300.35 g/mol
LogP5.02
Rot. Bonds4

About 5-fluoro-2-[1-(3-fluorophenyl)-3-methylbutyl]-1H-pyrrolo[2,3-b]pyridine

5-fluoro-2-[1-(3-fluorophenyl)-3-methylbutyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 141298050) has the molecular formula C18H18F2N2 and a molecular weight of 300.35 g/mol. Its IUPAC name is 5-fluoro-2-[1-(3-fluorophenyl)-3-methylbutyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-fluoro-2-[1-(3-fluorophenyl)-3-methylbutyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID141298050
Molecular FormulaC18H18F2N2
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name5-fluoro-2-[1-(3-fluorophenyl)-3-methylbutyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)CC(c1cccc(F)c1)c1cc2cc(F)cnc2[nH]1
InChIInChI=1S/C18H18F2N2/c1-11(2)6-16(12-4-3-5-14(19)7-12)17-9-13-8-15(20)10-21-18(13)22-17/h3-5,7-11,16H,6H2,1-2H3,(H,21,22)
InChIKeyGVOAPHUKKCKYEM-UHFFFAOYSA-N
XLogP5.02
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.35
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-(3-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171218667
(1R)-1-(3-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171199148
2-amino-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)acetic acid
CID 84780407
(2S)-N-chloro-4,4-bis(3-fluorophenyl)butan-2-amine
CID 89334160
N-[(1S)-1-(3-fluorophenyl)ethyl]-4-methylpentan-2-amine
CID 81364871
N-[1-(3-fluorophenyl)ethyl]-2,6-dimethylheptan-4-amine
CID 43098837
(1R,2S)-1-amino-1-(3-fluorophenyl)-4-methylpentan-2-ol
CID 171160142
1,1-bis(3-fluorophenyl)pentan-3-amine
CID 22708360
2-(3-fluorophenyl)-4-methyl-N-propan-2-ylpentan-1-amine
CID 79440674
4-(3-fluorophenyl)pentan-2-amine
CID 64719405
1-(3-fluorophenyl)-3-methylbutane-1,4-diamine
CID 116934242
1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)propan-2-one
CID 84772261

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-(3-fluorophenyl)-3-methylbutyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-fluoro-2-[1-(3-fluorophenyl)-3-methylbutyl]-1H-pyrrolo[2,3-b]pyridine (CID 141298050) is 5-fluoro-2-[1-(3-fluorophenyl)-3-methylbutyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-fluoro-2-[1-(3-fluorophenyl)-3-methylbutyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-fluoro-2-[1-(3-fluorophenyl)-3-methylbutyl]-1H-pyrrolo[2,3-b]pyridine is CC(C)CC(c1cccc(F)c1)c1cc2cc(F)cnc2[nH]1.
What is the InChIKey of 5-fluoro-2-[1-(3-fluorophenyl)-3-methylbutyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is GVOAPHUKKCKYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2/c1-11(2)6-16(12-4-3-5-14(19)7-12)17-9-13-8-15(20)10-21-18(13)22-17/h3-5,7-11,16H,6H2,1-2H3,(H,21,22).
What are the key properties of 5-fluoro-2-[1-(3-fluorophenyl)-3-methylbutyl]-1H-pyrrolo[2,3-b]pyridine?
5-fluoro-2-[1-(3-fluorophenyl)-3-methylbutyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 300.35 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-(3-fluorophenyl)-3-methylbutyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 141298050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).