5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid

C22H21Cl2FN2O2S — CID 144850365

IUPAC5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2CC3C[C@H]2CN3Sc2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C22H21Cl2FN2O2S/c23-14-4-15(24)6-18(5-14)30-27-11-16-7-17(27)10-26(16)9-13-3-21(25)20(22(28)29)8-19(13)12-1-2-12/h3-6,8,12,16-17H,1-2,7,9-11H2,(H,28,29)/t16-,17?/m0/s1
InChIKeyXPAJHCHEZZKCJM-BHWOMJMDSA-N
MW467.39 g/mol
LogP5.67
Rot. Bonds6

About 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid

5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid (PubChem CID 144850365) has the molecular formula C22H21Cl2FN2O2S and a molecular weight of 467.39 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid
PubChem CID144850365
Molecular FormulaC22H21Cl2FN2O2S
Molecular Weight467.39 g/mol
Exact Mass466.07
IUPAC Name5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2CC3C[C@H]2CN3Sc2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C22H21Cl2FN2O2S/c23-14-4-15(24)6-18(5-14)30-27-11-16-7-17(27)10-26(16)9-13-3-21(25)20(22(28)29)8-19(13)12-1-2-12/h3-6,8,12,16-17H,1-2,7,9-11H2,(H,28,29)/t16-,17?/m0/s1
InChIKeyXPAJHCHEZZKCJM-BHWOMJMDSA-N
XLogP5.67
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.39
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid (CID 144850365) is 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)c(CN2CC3C[C@H]2CN3Sc2cc(Cl)cc(Cl)c2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is XPAJHCHEZZKCJM-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O2S/c23-14-4-15(24)6-18(5-14)30-27-11-16-7-17(27)10-26(16)9-13-3-21(25)20(22(28)29)8-19(13)12-1-2-12/h3-6,8,12,16-17H,1-2,7,9-11H2,(H,28,29)/t16-,17?/m0/s1.
What are the key properties of 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid?
5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 467.39 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 144850365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).