(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

C30H27F5N4O4S — CID 135257673

IUPAC(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESO=C1NCc2cc(N(Cc3ccc(C4CCCCC4)cn3)C(=O)[C@H]3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C30H27F5N4O4S/c31-23-24(32)26(34)28(27(35)25(23)33)44(42,43)39-11-10-22(39)30(41)38(20-8-9-21-18(12-20)14-37-29(21)40)15-19-7-6-17(13-36-19)16-4-2-1-3-5-16/h6-9,12-13,16,22H,1-5,10-11,14-15H2,(H,37,40)/t22-/m1/s1
InChIKeyGMWIWXLYVRJLPF-JOCHJYFZSA-N
MW634.63 g/mol
LogP5.06
Rot. Bonds7

About (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (PubChem CID 135257673) has the molecular formula C30H27F5N4O4S and a molecular weight of 634.63 g/mol. Its IUPAC name is (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
PubChem CID135257673
Molecular FormulaC30H27F5N4O4S
Molecular Weight634.63 g/mol
Exact Mass634.17
IUPAC Name(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESO=C1NCc2cc(N(Cc3ccc(C4CCCCC4)cn3)C(=O)[C@H]3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C30H27F5N4O4S/c31-23-24(32)26(34)28(27(35)25(23)33)44(42,43)39-11-10-22(39)30(41)38(20-8-9-21-18(12-20)14-37-29(21)40)15-19-7-6-17(13-36-19)16-4-2-1-3-5-16/h6-9,12-13,16,22H,1-5,10-11,14-15H2,(H,37,40)/t22-/m1/s1
InChIKeyGMWIWXLYVRJLPF-JOCHJYFZSA-N
XLogP5.06
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.63
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-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)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The IUPAC name of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (CID 135257673) is (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is O=C1NCc2cc(N(Cc3ccc(C4CCCCC4)cn3)C(=O)[C@H]3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc21.
What is the InChIKey of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The InChIKey is GMWIWXLYVRJLPF-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H27F5N4O4S/c31-23-24(32)26(34)28(27(35)25(23)33)44(42,43)39-11-10-22(39)30(41)38(20-8-9-21-18(12-20)14-37-29(21)40)15-19-7-6-17(13-36-19)16-4-2-1-3-5-16/h6-9,12-13,16,22H,1-5,10-11,14-15H2,(H,37,40)/t22-/m1/s1.
What are the key properties of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide has a molecular weight of 634.63 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is sourced from PubChem (CID 135257673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).