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

C30H25F5N4O5S — CID 135242130

IUPAC(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1,3-dioxoisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESO=C1NC(=O)c2cc(N(Cc3ccc(C4CCCCC4)cn3)C(=O)[C@H]3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C30H25F5N4O5S/c31-22-23(32)25(34)27(26(35)24(22)33)45(43,44)39-11-10-21(39)30(42)38(18-8-9-19-20(12-18)29(41)37-28(19)40)14-17-7-6-16(13-36-17)15-4-2-1-3-5-15/h6-9,12-13,15,21H,1-5,10-11,14H2,(H,37,40,41)/t21-/m1/s1
InChIKeyDFAZGBBGEGHQMP-OAQYLSRUSA-N
MW648.61 g/mol
LogP4.70
Rot. Bonds7

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

(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1,3-dioxoisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (PubChem CID 135242130) has the molecular formula C30H25F5N4O5S and a molecular weight of 648.61 g/mol. Its IUPAC name is (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1,3-dioxoisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1,3-dioxoisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
PubChem CID135242130
Molecular FormulaC30H25F5N4O5S
Molecular Weight648.61 g/mol
Exact Mass648.15
IUPAC Name(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1,3-dioxoisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESO=C1NC(=O)c2cc(N(Cc3ccc(C4CCCCC4)cn3)C(=O)[C@H]3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C30H25F5N4O5S/c31-22-23(32)25(34)27(26(35)24(22)33)45(43,44)39-11-10-21(39)30(42)38(18-8-9-19-20(12-18)29(41)37-28(19)40)14-17-7-6-16(13-36-17)15-4-2-1-3-5-15/h6-9,12-13,15,21H,1-5,10-11,14H2,(H,37,40,41)/t21-/m1/s1
InChIKeyDFAZGBBGEGHQMP-OAQYLSRUSA-N
XLogP4.70
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1,3-dioxoisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The IUPAC name of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1,3-dioxoisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (CID 135242130) is (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1,3-dioxoisoindol-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-(1,3-dioxoisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1,3-dioxoisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is O=C1NC(=O)c2cc(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-(1,3-dioxoisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The InChIKey is DFAZGBBGEGHQMP-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H25F5N4O5S/c31-22-23(32)25(34)27(26(35)24(22)33)45(43,44)39-11-10-21(39)30(42)38(18-8-9-19-20(12-18)29(41)37-28(19)40)14-17-7-6-16(13-36-17)15-4-2-1-3-5-15/h6-9,12-13,15,21H,1-5,10-11,14H2,(H,37,40,41)/t21-/m1/s1.
What are the key properties of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1,3-dioxoisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1,3-dioxoisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide has a molecular weight of 648.61 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 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-(1,3-dioxoisoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is sourced from PubChem (CID 135242130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).