(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide

C28H30FN5O3S — CID 167612707

IUPAC(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide
SMILESCc1c(F)cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2cn(C3CCCCC3)cn2)c2ccccc2)cc1C#N
InChIInChI=1S/C28H30FN5O3S/c1-20-21(16-30)14-25(15-26(20)29)38(36,37)34-13-12-27(34)28(35)33(24-10-6-3-7-11-24)18-22-17-32(19-31-22)23-8-4-2-5-9-23/h3,6-7,10-11,14-15,17,19,23,27H,2,4-5,8-9,12-13,18H2,1H3/t27-/m1/s1
InChIKeyDRNPNBHPIUITER-HHHXNRCGSA-N
MW535.65 g/mol
LogP4.70
Rot. Bonds7

About (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide

(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide (PubChem CID 167612707) has the molecular formula C28H30FN5O3S and a molecular weight of 535.65 g/mol. Its IUPAC name is (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide
PubChem CID167612707
Molecular FormulaC28H30FN5O3S
Molecular Weight535.65 g/mol
Exact Mass535.21
IUPAC Name(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide
SMILESCc1c(F)cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2cn(C3CCCCC3)cn2)c2ccccc2)cc1C#N
InChIInChI=1S/C28H30FN5O3S/c1-20-21(16-30)14-25(15-26(20)29)38(36,37)34-13-12-27(34)28(35)33(24-10-6-3-7-11-24)18-22-17-32(19-31-22)23-8-4-2-5-9-23/h3,6-7,10-11,14-15,17,19,23,27H,2,4-5,8-9,12-13,18H2,1H3/t27-/m1/s1
InChIKeyDRNPNBHPIUITER-HHHXNRCGSA-N
XLogP4.70
TPSA99.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide 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 (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide?
The IUPAC name of (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide (CID 167612707) is (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide?
The canonical SMILES for (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide is Cc1c(F)cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2cn(C3CCCCC3)cn2)c2ccccc2)cc1C#N.
What is the InChIKey of (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide?
The InChIKey is DRNPNBHPIUITER-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H30FN5O3S/c1-20-21(16-30)14-25(15-26(20)29)38(36,37)34-13-12-27(34)28(35)33(24-10-6-3-7-11-24)18-22-17-32(19-31-22)23-8-4-2-5-9-23/h3,6-7,10-11,14-15,17,19,23,27H,2,4-5,8-9,12-13,18H2,1H3/t27-/m1/s1.
What are the key properties of (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide?
(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide has a molecular weight of 535.65 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide is sourced from PubChem (CID 167612707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).