4-[5-[(3S)-3-aminopyrrolidine-1-carbothioyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile

C27H25F2N3OS — CID 135339775

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbothioyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
SMILESCOCCc1ccc(-c2ccc(C(=S)N3CC[C@H](N)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C27H25F2N3OS/c1-33-11-9-17-2-6-23(26(29)12-17)22-7-5-19(27(34)32-10-8-21(31)16-32)13-24(22)18-3-4-20(15-30)25(28)14-18/h2-7,12-14,21H,8-11,16,31H2,1H3/t21-/m0/s1
InChIKeyNFQKCZBJBSGMPB-NRFANRHFSA-N
MW477.58 g/mol
LogP5.07
Rot. Bonds6

About 4-[5-[(3S)-3-aminopyrrolidine-1-carbothioyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile

4-[5-[(3S)-3-aminopyrrolidine-1-carbothioyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339775) has the molecular formula C27H25F2N3OS and a molecular weight of 477.58 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbothioyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbothioyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
PubChem CID135339775
Molecular FormulaC27H25F2N3OS
Molecular Weight477.58 g/mol
Exact Mass477.17
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbothioyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
SMILESCOCCc1ccc(-c2ccc(C(=S)N3CC[C@H](N)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C27H25F2N3OS/c1-33-11-9-17-2-6-23(26(29)12-17)22-7-5-19(27(34)32-10-8-21(31)16-32)13-24(22)18-3-4-20(15-30)25(28)14-18/h2-7,12-14,21H,8-11,16,31H2,1H3/t21-/m0/s1
InChIKeyNFQKCZBJBSGMPB-NRFANRHFSA-N
XLogP5.07
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbothioyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbothioyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile (CID 135339775) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbothioyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbothioyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbothioyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile is COCCc1ccc(-c2ccc(C(=S)N3CC[C@H](N)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1.
What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbothioyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
The InChIKey is NFQKCZBJBSGMPB-NRFANRHFSA-N. The full InChI is InChI=1S/C27H25F2N3OS/c1-33-11-9-17-2-6-23(26(29)12-17)22-7-5-19(27(34)32-10-8-21(31)16-32)13-24(22)18-3-4-20(15-30)25(28)14-18/h2-7,12-14,21H,8-11,16,31H2,1H3/t21-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbothioyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbothioyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile has a molecular weight of 477.58 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-3-aminopyrrolidine-1-carbothioyl]-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).