(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methylcarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

C30H29F5N4O5S — CID 135242126

IUPAC(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methylcarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESCNC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C30H29F5N4O5S/c1-36-29(41)20-10-9-19(13-22(20)40)38(15-18-8-7-17(14-37-18)16-5-3-2-4-6-16)30(42)21-11-12-39(21)45(43,44)28-26(34)24(32)23(31)25(33)27(28)35/h7-10,13-14,16,21,40H,2-6,11-12,15H2,1H3,(H,36,41)/t21-/m1/s1
InChIKeyWYAWDSRKUQMPMM-OAQYLSRUSA-N
MW652.64 g/mol
LogP4.89
Rot. Bonds8

About (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methylcarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methylcarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (PubChem CID 135242126) has the molecular formula C30H29F5N4O5S and a molecular weight of 652.64 g/mol. Its IUPAC name is (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methylcarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methylcarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
PubChem CID135242126
Molecular FormulaC30H29F5N4O5S
Molecular Weight652.64 g/mol
Exact Mass652.18
IUPAC Name(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methylcarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESCNC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C30H29F5N4O5S/c1-36-29(41)20-10-9-19(13-22(20)40)38(15-18-8-7-17(14-37-18)16-5-3-2-4-6-16)30(42)21-11-12-39(21)45(43,44)28-26(34)24(32)23(31)25(33)27(28)35/h7-10,13-14,16,21,40H,2-6,11-12,15H2,1H3,(H,36,41)/t21-/m1/s1
InChIKeyWYAWDSRKUQMPMM-OAQYLSRUSA-N
XLogP4.89
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.64
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methylcarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The IUPAC name of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methylcarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (CID 135242126) is (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methylcarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methylcarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methylcarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is CNC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O.
What is the InChIKey of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methylcarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The InChIKey is WYAWDSRKUQMPMM-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H29F5N4O5S/c1-36-29(41)20-10-9-19(13-22(20)40)38(15-18-8-7-17(14-37-18)16-5-3-2-4-6-16)30(42)21-11-12-39(21)45(43,44)28-26(34)24(32)23(31)25(33)27(28)35/h7-10,13-14,16,21,40H,2-6,11-12,15H2,1H3,(H,36,41)/t21-/m1/s1.
What are the key properties of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methylcarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methylcarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide has a molecular weight of 652.64 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methylcarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is sourced from PubChem (CID 135242126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).