4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile

C31H30F2N4O2 — CID 135339351

IUPAC4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cn1ccc2cc(-c3ccc(C(=O)N4CC[C@](C)(N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C31H30F2N4O2/c1-30(2,39)17-36-10-8-20-12-25(27(33)15-28(20)36)23-7-6-21(29(38)37-11-9-31(3,35)18-37)13-24(23)19-4-5-22(16-34)26(32)14-19/h4-8,10,12-15,39H,9,11,17-18,35H2,1-3H3/t31-/m0/s1
InChIKeyXZYJFTVMVNRGOC-HKBQPEDESA-N
MW528.60 g/mol
LogP5.46
Rot. Bonds5

About 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339351) has the molecular formula C31H30F2N4O2 and a molecular weight of 528.60 g/mol. Its IUPAC name is 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339351
Molecular FormulaC31H30F2N4O2
Molecular Weight528.60 g/mol
Exact Mass528.23
IUPAC Name4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cn1ccc2cc(-c3ccc(C(=O)N4CC[C@](C)(N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C31H30F2N4O2/c1-30(2,39)17-36-10-8-20-12-25(27(33)15-28(20)36)23-7-6-21(29(38)37-11-9-31(3,35)18-37)13-24(23)19-4-5-22(16-34)26(32)14-19/h4-8,10,12-15,39H,9,11,17-18,35H2,1-3H3/t31-/m0/s1
InChIKeyXZYJFTVMVNRGOC-HKBQPEDESA-N
XLogP5.46
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339351) is 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile is CC(C)(O)Cn1ccc2cc(-c3ccc(C(=O)N4CC[C@](C)(N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc21.
What is the InChIKey of 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is XZYJFTVMVNRGOC-HKBQPEDESA-N. The full InChI is InChI=1S/C31H30F2N4O2/c1-30(2,39)17-36-10-8-20-12-25(27(33)15-28(20)36)23-7-6-21(29(38)37-11-9-31(3,35)18-37)13-24(23)19-4-5-22(16-34)26(32)14-19/h4-8,10,12-15,39H,9,11,17-18,35H2,1-3H3/t31-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 528.60 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).