N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

C30H27F5N6O4S — CID 165152890

IUPACN-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESCn1ncc2cc(N(Cc3cnc(C4CCCCC4)cn3)C(=O)C3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2c1=O
InChIInChI=1S/C30H27F5N6O4S/c1-39-29(42)20-8-7-19(11-17(20)12-38-39)40(15-18-13-37-21(14-36-18)16-5-3-2-4-6-16)30(43)22-9-10-41(22)46(44,45)28-26(34)24(32)23(31)25(33)27(28)35/h7-8,11-14,16,22H,2-6,9-10,15H2,1H3
InChIKeyGNGDJEKZIYXSAH-UHFFFAOYSA-N
MW662.64 g/mol
LogP4.46
Rot. Bonds7

About N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (PubChem CID 165152890) has the molecular formula C30H27F5N6O4S and a molecular weight of 662.64 g/mol. Its IUPAC name is N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
PubChem CID165152890
Molecular FormulaC30H27F5N6O4S
Molecular Weight662.64 g/mol
Exact Mass662.17
IUPAC NameN-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESCn1ncc2cc(N(Cc3cnc(C4CCCCC4)cn3)C(=O)C3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2c1=O
InChIInChI=1S/C30H27F5N6O4S/c1-39-29(42)20-8-7-19(11-17(20)12-38-39)40(15-18-13-37-21(14-36-18)16-5-3-2-4-6-16)30(43)22-9-10-41(22)46(44,45)28-26(34)24(32)23(31)25(33)27(28)35/h7-8,11-14,16,22H,2-6,9-10,15H2,1H3
InChIKeyGNGDJEKZIYXSAH-UHFFFAOYSA-N
XLogP4.46
TPSA118.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.64
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The IUPAC name of N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (CID 165152890) is N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.
What is the SMILES notation for N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The canonical SMILES for N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is Cn1ncc2cc(N(Cc3cnc(C4CCCCC4)cn3)C(=O)C3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2c1=O.
What is the InChIKey of N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The InChIKey is GNGDJEKZIYXSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5N6O4S/c1-39-29(42)20-8-7-19(11-17(20)12-38-39)40(15-18-13-37-21(14-36-18)16-5-3-2-4-6-16)30(43)22-9-10-41(22)46(44,45)28-26(34)24(32)23(31)25(33)27(28)35/h7-8,11-14,16,22H,2-6,9-10,15H2,1H3.
What are the key properties of N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide has a molecular weight of 662.64 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is sourced from PubChem (CID 165152890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).