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

C27H27F2N5O3S — CID 155590685

IUPAC(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide
SMILESN#Cc1cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2cn(C3CCCCC3)cn2)c2ccccc2)cc(F)c1F
InChIInChI=1S/C27H27F2N5O3S/c28-24-14-23(13-19(15-30)26(24)29)38(36,37)34-12-11-25(34)27(35)33(22-9-5-2-6-10-22)17-20-16-32(18-31-20)21-7-3-1-4-8-21/h2,5-6,9-10,13-14,16,18,21,25H,1,3-4,7-8,11-12,17H2/t25-/m1/s1
InChIKeyISZKTUXWAJCRNZ-RUZDIDTESA-N
MW539.61 g/mol
LogP4.53
Rot. Bonds7

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

(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide (PubChem CID 155590685) has the molecular formula C27H27F2N5O3S and a molecular weight of 539.61 g/mol. Its IUPAC name is (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide
PubChem CID155590685
Molecular FormulaC27H27F2N5O3S
Molecular Weight539.61 g/mol
Exact Mass539.18
IUPAC Name(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide
SMILESN#Cc1cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2cn(C3CCCCC3)cn2)c2ccccc2)cc(F)c1F
InChIInChI=1S/C27H27F2N5O3S/c28-24-14-23(13-19(15-30)26(24)29)38(36,37)34-12-11-25(34)27(35)33(22-9-5-2-6-10-22)17-20-16-32(18-31-20)21-7-3-1-4-8-21/h2,5-6,9-10,13-14,16,18,21,25H,1,3-4,7-8,11-12,17H2/t25-/m1/s1
InChIKeyISZKTUXWAJCRNZ-RUZDIDTESA-N
XLogP4.53
TPSA99.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide?
The IUPAC name of (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide (CID 155590685) is (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide?
The canonical SMILES for (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide is N#Cc1cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2cn(C3CCCCC3)cn2)c2ccccc2)cc(F)c1F.
What is the InChIKey of (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide?
The InChIKey is ISZKTUXWAJCRNZ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H27F2N5O3S/c28-24-14-23(13-19(15-30)26(24)29)38(36,37)34-12-11-25(34)27(35)33(22-9-5-2-6-10-22)17-20-16-32(18-31-20)21-7-3-1-4-8-21/h2,5-6,9-10,13-14,16,18,21,25H,1,3-4,7-8,11-12,17H2/t25-/m1/s1.
What are the key properties of (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide?
(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide has a molecular weight of 539.61 g/mol, XLogP of 4.53, 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-4,5-difluorophenyl)sulfonyl-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-phenylazetidine-2-carboxamide is sourced from PubChem (CID 155590685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).