(2R)-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(3,4,5-trifluorophenyl)sulfonylazetidine-2-carboxamide

C29H29F3N6O4S — CID 165152862

IUPAC(2R)-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(3,4,5-trifluorophenyl)sulfonylazetidine-2-carboxamide
SMILESCn1ncc2cc(N(Cc3cn(C4CCCCC4)cn3)C(=O)[C@H]3CCN3S(=O)(=O)c3cc(F)c(F)c(F)c3)ccc2c1=O
InChIInChI=1S/C29H29F3N6O4S/c1-35-28(39)23-8-7-21(11-18(23)14-34-35)37(16-19-15-36(17-33-19)20-5-3-2-4-6-20)29(40)26-9-10-38(26)43(41,42)22-12-24(30)27(32)25(31)13-22/h7-8,11-15,17,20,26H,2-6,9-10,16H2,1H3/t26-/m1/s1
InChIKeyBYLXSCNXFJHOMS-AREMUKBSSA-N
MW614.65 g/mol
LogP4.05
Rot. Bonds7

About (2R)-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(3,4,5-trifluorophenyl)sulfonylazetidine-2-carboxamide

(2R)-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(3,4,5-trifluorophenyl)sulfonylazetidine-2-carboxamide (PubChem CID 165152862) has the molecular formula C29H29F3N6O4S and a molecular weight of 614.65 g/mol. Its IUPAC name is (2R)-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(3,4,5-trifluorophenyl)sulfonylazetidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(3,4,5-trifluorophenyl)sulfonylazetidine-2-carboxamide
PubChem CID165152862
Molecular FormulaC29H29F3N6O4S
Molecular Weight614.65 g/mol
Exact Mass614.19
IUPAC Name(2R)-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(3,4,5-trifluorophenyl)sulfonylazetidine-2-carboxamide
SMILESCn1ncc2cc(N(Cc3cn(C4CCCCC4)cn3)C(=O)[C@H]3CCN3S(=O)(=O)c3cc(F)c(F)c(F)c3)ccc2c1=O
InChIInChI=1S/C29H29F3N6O4S/c1-35-28(39)23-8-7-21(11-18(23)14-34-35)37(16-19-15-36(17-33-19)20-5-3-2-4-6-20)29(40)26-9-10-38(26)43(41,42)22-12-24(30)27(32)25(31)13-22/h7-8,11-15,17,20,26H,2-6,9-10,16H2,1H3/t26-/m1/s1
InChIKeyBYLXSCNXFJHOMS-AREMUKBSSA-N
XLogP4.05
TPSA110.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.65
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(3,4,5-trifluorophenyl)sulfonylazetidine-2-carboxamide?
The IUPAC name of (2R)-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(3,4,5-trifluorophenyl)sulfonylazetidine-2-carboxamide (CID 165152862) is (2R)-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(3,4,5-trifluorophenyl)sulfonylazetidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(3,4,5-trifluorophenyl)sulfonylazetidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(3,4,5-trifluorophenyl)sulfonylazetidine-2-carboxamide is Cn1ncc2cc(N(Cc3cn(C4CCCCC4)cn3)C(=O)[C@H]3CCN3S(=O)(=O)c3cc(F)c(F)c(F)c3)ccc2c1=O.
What is the InChIKey of (2R)-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(3,4,5-trifluorophenyl)sulfonylazetidine-2-carboxamide?
The InChIKey is BYLXSCNXFJHOMS-AREMUKBSSA-N. The full InChI is InChI=1S/C29H29F3N6O4S/c1-35-28(39)23-8-7-21(11-18(23)14-34-35)37(16-19-15-36(17-33-19)20-5-3-2-4-6-20)29(40)26-9-10-38(26)43(41,42)22-12-24(30)27(32)25(31)13-22/h7-8,11-15,17,20,26H,2-6,9-10,16H2,1H3/t26-/m1/s1.
What are the key properties of (2R)-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(3,4,5-trifluorophenyl)sulfonylazetidine-2-carboxamide?
(2R)-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(3,4,5-trifluorophenyl)sulfonylazetidine-2-carboxamide has a molecular weight of 614.65 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(3,4,5-trifluorophenyl)sulfonylazetidine-2-carboxamide is sourced from PubChem (CID 165152862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).