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

C30H28F2N4O2 — CID 135339363

IUPAC4-[5-[(3S)-3-aminopyrrolidine-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@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C30H28F2N4O2/c1-30(2,38)17-36-9-7-19-11-25(27(32)14-28(19)36)23-6-5-20(29(37)35-10-8-22(34)16-35)12-24(23)18-3-4-21(15-33)26(31)13-18/h3-7,9,11-14,22,38H,8,10,16-17,34H2,1-2H3/t22-/m0/s1
InChIKeyIQWULDLCQUOMPY-QFIPXVFZSA-N
MW514.58 g/mol
LogP5.07
Rot. Bonds5

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

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339363) has the molecular formula C30H28F2N4O2 and a molecular weight of 514.58 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339363
Molecular FormulaC30H28F2N4O2
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-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@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C30H28F2N4O2/c1-30(2,38)17-36-9-7-19-11-25(27(32)14-28(19)36)23-6-5-20(29(37)35-10-8-22(34)16-35)12-24(23)18-3-4-21(15-33)26(31)13-18/h3-7,9,11-14,22,38H,8,10,16-17,34H2,1-2H3/t22-/m0/s1
InChIKeyIQWULDLCQUOMPY-QFIPXVFZSA-N
XLogP5.07
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 55.07
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-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339363) is 4-[5-[(3S)-3-aminopyrrolidine-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-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-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@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc21.
What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is IQWULDLCQUOMPY-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H28F2N4O2/c1-30(2,38)17-36-9-7-19-11-25(27(32)14-28(19)36)23-6-5-20(29(37)35-10-8-22(34)16-35)12-24(23)18-3-4-21(15-33)26(31)13-18/h3-7,9,11-14,22,38H,8,10,16-17,34H2,1-2H3/t22-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 514.58 g/mol, XLogP of 5.07, 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-aminopyrrolidine-1-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).