(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide

C32H30F2N6O4S — CID 155590800

IUPAC(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide
SMILESCn1ncc2cc(N(Cc3ccc(C4CCCCC4)cn3)C(=O)[C@H]3CCN3S(=O)(=O)c3cc(F)c(F)c(C#N)c3)ccc2c1=O
InChIInChI=1S/C32H30F2N6O4S/c1-38-31(41)27-10-9-25(13-23(27)18-37-38)39(19-24-8-7-21(17-36-24)20-5-3-2-4-6-20)32(42)29-11-12-40(29)45(43,44)26-14-22(16-35)30(34)28(33)15-26/h7-10,13-15,17-18,20,29H,2-6,11-12,19H2,1H3/t29-/m1/s1
InChIKeyADMGFRBVVKLENG-GDLZYMKVSA-N
MW632.69 g/mol
LogP4.52
Rot. Bonds7

About (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide

(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide (PubChem CID 155590800) has the molecular formula C32H30F2N6O4S and a molecular weight of 632.69 g/mol. Its IUPAC name is (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide
PubChem CID155590800
Molecular FormulaC32H30F2N6O4S
Molecular Weight632.69 g/mol
Exact Mass632.20
IUPAC Name(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide
SMILESCn1ncc2cc(N(Cc3ccc(C4CCCCC4)cn3)C(=O)[C@H]3CCN3S(=O)(=O)c3cc(F)c(F)c(C#N)c3)ccc2c1=O
InChIInChI=1S/C32H30F2N6O4S/c1-38-31(41)27-10-9-25(13-23(27)18-37-38)39(19-24-8-7-21(17-36-24)20-5-3-2-4-6-20)32(42)29-11-12-40(29)45(43,44)26-14-22(16-35)30(34)28(33)15-26/h7-10,13-15,17-18,20,29H,2-6,11-12,19H2,1H3/t29-/m1/s1
InChIKeyADMGFRBVVKLENG-GDLZYMKVSA-N
XLogP4.52
TPSA129.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.69
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide?
The IUPAC name of (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide (CID 155590800) is (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide?
The canonical SMILES for (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide is Cn1ncc2cc(N(Cc3ccc(C4CCCCC4)cn3)C(=O)[C@H]3CCN3S(=O)(=O)c3cc(F)c(F)c(C#N)c3)ccc2c1=O.
What is the InChIKey of (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide?
The InChIKey is ADMGFRBVVKLENG-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H30F2N6O4S/c1-38-31(41)27-10-9-25(13-23(27)18-37-38)39(19-24-8-7-21(17-36-24)20-5-3-2-4-6-20)32(42)29-11-12-40(29)45(43,44)26-14-22(16-35)30(34)28(33)15-26/h7-10,13-15,17-18,20,29H,2-6,11-12,19H2,1H3/t29-/m1/s1.
What are the key properties of (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide?
(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide has a molecular weight of 632.69 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-cyano-4,5-difluorophenyl)sulfonyl-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)azetidine-2-carboxamide is sourced from PubChem (CID 155590800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).