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

C29H26F6N4O5S — CID 135242123

IUPAC(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-fluoro-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESO=C(NO)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIInChI=1S/C29H26F6N4O5S/c30-19-12-16(28(40)37-42)7-9-20(19)38(14-18-8-6-17(13-36-18)15-4-2-1-3-5-15)29(41)21-10-11-39(21)45(43,44)27-25(34)23(32)22(31)24(33)26(27)35/h6-9,12-13,15,21,42H,1-5,10-11,14H2,(H,37,40)/t21-/m1/s1
InChIKeyNZBRGIKWMCBHTI-OAQYLSRUSA-N
MW656.61 g/mol
LogP5.08
Rot. Bonds8

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

(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-fluoro-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (PubChem CID 135242123) has the molecular formula C29H26F6N4O5S and a molecular weight of 656.61 g/mol. Its IUPAC name is (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-fluoro-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-fluoro-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
PubChem CID135242123
Molecular FormulaC29H26F6N4O5S
Molecular Weight656.61 g/mol
Exact Mass656.15
IUPAC Name(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-fluoro-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESO=C(NO)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIInChI=1S/C29H26F6N4O5S/c30-19-12-16(28(40)37-42)7-9-20(19)38(14-18-8-6-17(13-36-18)15-4-2-1-3-5-15)29(41)21-10-11-39(21)45(43,44)27-25(34)23(32)22(31)24(33)26(27)35/h6-9,12-13,15,21,42H,1-5,10-11,14H2,(H,37,40)/t21-/m1/s1
InChIKeyNZBRGIKWMCBHTI-OAQYLSRUSA-N
XLogP5.08
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.61
LogP ≤ 55.08
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'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-fluoro-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The IUPAC name of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-fluoro-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (CID 135242123) is (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-fluoro-4-(hydroxycarbamoyl)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-[2-fluoro-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-fluoro-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is O=C(NO)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1.
What is the InChIKey of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-fluoro-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The InChIKey is NZBRGIKWMCBHTI-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H26F6N4O5S/c30-19-12-16(28(40)37-42)7-9-20(19)38(14-18-8-6-17(13-36-18)15-4-2-1-3-5-15)29(41)21-10-11-39(21)45(43,44)27-25(34)23(32)22(31)24(33)26(27)35/h6-9,12-13,15,21,42H,1-5,10-11,14H2,(H,37,40)/t21-/m1/s1.
What are the key properties of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-fluoro-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[2-fluoro-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide has a molecular weight of 656.61 g/mol, XLogP of 5.08, 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-[2-fluoro-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is sourced from PubChem (CID 135242123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).