(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(3-iodophenyl)azetidine-2-carboxamide

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

(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(3-iodophenyl)azetidine-2-carboxamide (PubChem CID 167677682) has the molecular formula C29H29FIN5O3S and a molecular weight of 673.55 g/mol. Its IUPAC name is (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(3-iodophenyl)azetidine-2-carboxamide.

Molecular Properties

Compound Name	(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(3-iodophenyl)azetidine-2-carboxamide
PubChem CID	167677682
Molecular Formula	C29H29FIN5O3S
Molecular Weight	673.55 g/mol
Exact Mass	673.10
IUPAC Name	(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(3-iodophenyl)azetidine-2-carboxamide
SMILES	Cc1c(F)cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2cnc(C3CCCCC3)cn2)c2cccc(I)c2)cc1C#N
InChI	InChI=1S/C29H29FIN5O3S/c1-19-21(15-32)12-25(14-26(19)30)40(38,39)36-11-10-28(36)29(37)35(24-9-5-8-22(31)13-24)18-23-16-34-27(17-33-23)20-6-3-2-4-7-20/h5,8-9,12-14,16-17,20,28H,2-4,6-7,10-11,18H2,1H3/t28-/m1/s1
InChIKey	WCFOYZGFJHLTNZ-MUUNZHRXSA-N
XLogP	5.44
TPSA	107.26 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.55
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(3-iodophenyl)azetidine-2-carboxamide?

The IUPAC name of (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(3-iodophenyl)azetidine-2-carboxamide (CID 167677682) is (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(3-iodophenyl)azetidine-2-carboxamide.

What is the SMILES notation for (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(3-iodophenyl)azetidine-2-carboxamide?

The canonical SMILES for (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(3-iodophenyl)azetidine-2-carboxamide is Cc1c(F)cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2cnc(C3CCCCC3)cn2)c2cccc(I)c2)cc1C#N.

What is the InChIKey of (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(3-iodophenyl)azetidine-2-carboxamide?

The InChIKey is WCFOYZGFJHLTNZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H29FIN5O3S/c1-19-21(15-32)12-25(14-26(19)30)40(38,39)36-11-10-28(36)29(37)35(24-9-5-8-22(31)13-24)18-23-16-34-27(17-33-23)20-6-3-2-4-7-20/h5,8-9,12-14,16-17,20,28H,2-4,6-7,10-11,18H2,1H3/t28-/m1/s1.

What are the key properties of (2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(3-iodophenyl)azetidine-2-carboxamide?

(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonyl-N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(3-iodophenyl)azetidine-2-carboxamide has a molecular weight of 673.55 g/mol, XLogP of 5.44, 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-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(3-iodophenyl)azetidine-2-carboxamide is sourced from PubChem (CID 167677682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).