N-[(1R)-2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methylamino]-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-methylmethanesulfonamide

C24H26N6O4S — CID 139388133

IUPACN-[(1R)-2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methylamino]-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-methylmethanesulfonamide
SMILESCc1cc(-n2cc(CNC[C@@H](c3ccc4c(c3C)COC4=O)N(C)S(C)(=O)=O)cn2)ncc1C#N
InChIInChI=1S/C24H26N6O4S/c1-15-7-23(27-11-18(15)8-25)30-13-17(10-28-30)9-26-12-22(29(3)35(4,32)33)19-5-6-20-21(16(19)2)14-34-24(20)31/h5-7,10-11,13,22,26H,9,12,14H2,1-4H3/t22-/m0/s1
InChIKeyAGHSQJXSTCJWCI-QFIPXVFZSA-N
MW494.58 g/mol
LogP2.15
Rot. Bonds8

About N-[(1R)-2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methylamino]-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-methylmethanesulfonamide

N-[(1R)-2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methylamino]-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-methylmethanesulfonamide (PubChem CID 139388133) has the molecular formula C24H26N6O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is N-[(1R)-2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methylamino]-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(1R)-2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methylamino]-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-methylmethanesulfonamide
PubChem CID139388133
Molecular FormulaC24H26N6O4S
Molecular Weight494.58 g/mol
Exact Mass494.17
IUPAC NameN-[(1R)-2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methylamino]-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-methylmethanesulfonamide
SMILESCc1cc(-n2cc(CNC[C@@H](c3ccc4c(c3C)COC4=O)N(C)S(C)(=O)=O)cn2)ncc1C#N
InChIInChI=1S/C24H26N6O4S/c1-15-7-23(27-11-18(15)8-25)30-13-17(10-28-30)9-26-12-22(29(3)35(4,32)33)19-5-6-20-21(16(19)2)14-34-24(20)31/h5-7,10-11,13,22,26H,9,12,14H2,1-4H3/t22-/m0/s1
InChIKeyAGHSQJXSTCJWCI-QFIPXVFZSA-N
XLogP2.15
TPSA130.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methylamino]-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[(1R)-2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methylamino]-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-methylmethanesulfonamide (CID 139388133) is N-[(1R)-2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methylamino]-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(1R)-2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methylamino]-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[(1R)-2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methylamino]-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-methylmethanesulfonamide is Cc1cc(-n2cc(CNC[C@@H](c3ccc4c(c3C)COC4=O)N(C)S(C)(=O)=O)cn2)ncc1C#N.
What is the InChIKey of N-[(1R)-2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methylamino]-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-methylmethanesulfonamide?
The InChIKey is AGHSQJXSTCJWCI-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26N6O4S/c1-15-7-23(27-11-18(15)8-25)30-13-17(10-28-30)9-26-12-22(29(3)35(4,32)33)19-5-6-20-21(16(19)2)14-34-24(20)31/h5-7,10-11,13,22,26H,9,12,14H2,1-4H3/t22-/m0/s1.
What are the key properties of N-[(1R)-2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methylamino]-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-methylmethanesulfonamide?
N-[(1R)-2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methylamino]-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-methylmethanesulfonamide has a molecular weight of 494.58 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methylamino]-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 139388133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).