4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile

C31H29F3N4O2 — CID 135339430

IUPAC4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-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)c(F)c21
InChIInChI=1S/C31H29F3N4O2/c1-30(2,40)16-37-10-8-19-12-24(26(33)27(34)28(19)37)22-7-6-20(29(39)38-11-9-31(3,36)17-38)13-23(22)18-4-5-21(15-35)25(32)14-18/h4-8,10,12-14,40H,9,11,16-17,36H2,1-3H3/t31-/m0/s1
InChIKeyQPVQGCVFKGZWCI-HKBQPEDESA-N
MW546.59 g/mol
LogP5.60
Rot. Bonds5

About 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339430) has the molecular formula C31H29F3N4O2 and a molecular weight of 546.59 g/mol. Its IUPAC name is 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339430
Molecular FormulaC31H29F3N4O2
Molecular Weight546.59 g/mol
Exact Mass546.22
IUPAC Name4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-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)c(F)c21
InChIInChI=1S/C31H29F3N4O2/c1-30(2,40)16-37-10-8-19-12-24(26(33)27(34)28(19)37)22-7-6-20(29(39)38-11-9-31(3,36)17-38)13-23(22)18-4-5-21(15-35)25(32)14-18/h4-8,10,12-14,40H,9,11,16-17,36H2,1-3H3/t31-/m0/s1
InChIKeyQPVQGCVFKGZWCI-HKBQPEDESA-N
XLogP5.60
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 55.60
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-[6,7-difluoro-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-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339430) is 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-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-[6,7-difluoro-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-[6,7-difluoro-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)c(F)c21.
What is the InChIKey of 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is QPVQGCVFKGZWCI-HKBQPEDESA-N. The full InChI is InChI=1S/C31H29F3N4O2/c1-30(2,40)16-37-10-8-19-12-24(26(33)27(34)28(19)37)22-7-6-20(29(39)38-11-9-31(3,36)17-38)13-23(22)18-4-5-21(15-35)25(32)14-18/h4-8,10,12-14,40H,9,11,16-17,36H2,1-3H3/t31-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 546.59 g/mol, XLogP of 5.60, 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-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).