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

C30H27ClF5N5O4S — CID 163360074

IUPAC(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide;hydrochloride
SMILESCl.O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cn1)c1ccc2c(=O)[nH]ncc2c1
InChIInChI=1S/C30H26F5N5O4S.ClH/c31-23-24(32)26(34)28(27(35)25(23)33)45(43,44)40-11-10-22(40)30(42)39(20-8-9-21-18(12-20)14-37-38-29(21)41)15-19-7-6-17(13-36-19)16-4-2-1-3-5-16;/h6-9,12-14,16,22H,1-5,10-11,15H2,(H,38,41);1H/t22-;/m1./s1
InChIKeyHTAAIPKMVHFCNM-VZYDHVRKSA-N
MW684.09 g/mol
LogP5.48
Rot. Bonds7

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

(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide;hydrochloride (PubChem CID 163360074) has the molecular formula C30H27ClF5N5O4S and a molecular weight of 684.09 g/mol. Its IUPAC name is (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide;hydrochloride
PubChem CID163360074
Molecular FormulaC30H27ClF5N5O4S
Molecular Weight684.09 g/mol
Exact Mass683.14
IUPAC Name(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide;hydrochloride
SMILESCl.O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cn1)c1ccc2c(=O)[nH]ncc2c1
InChIInChI=1S/C30H26F5N5O4S.ClH/c31-23-24(32)26(34)28(27(35)25(23)33)45(43,44)40-11-10-22(40)30(42)39(20-8-9-21-18(12-20)14-37-38-29(21)41)15-19-7-6-17(13-36-19)16-4-2-1-3-5-16;/h6-9,12-14,16,22H,1-5,10-11,15H2,(H,38,41);1H/t22-;/m1./s1
InChIKeyHTAAIPKMVHFCNM-VZYDHVRKSA-N
XLogP5.48
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.09
LogP ≤ 55.48
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide;hydrochloride?
The IUPAC name of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide;hydrochloride (CID 163360074) is (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide;hydrochloride is Cl.O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cn1)c1ccc2c(=O)[nH]ncc2c1.
What is the InChIKey of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide;hydrochloride?
The InChIKey is HTAAIPKMVHFCNM-VZYDHVRKSA-N. The full InChI is InChI=1S/C30H26F5N5O4S.ClH/c31-23-24(32)26(34)28(27(35)25(23)33)45(43,44)40-11-10-22(40)30(42)39(20-8-9-21-18(12-20)14-37-38-29(21)41)15-19-7-6-17(13-36-19)16-4-2-1-3-5-16;/h6-9,12-14,16,22H,1-5,10-11,15H2,(H,38,41);1H/t22-;/m1./s1.
What are the key properties of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide;hydrochloride?
(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide;hydrochloride has a molecular weight of 684.09 g/mol, XLogP of 5.48, 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-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 163360074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).