4-[6-amino-5-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-N-cyclopropyl-N-methylbenzenesulfonamide

C23H25N5O3S — CID 129202556

IUPAC4-[6-amino-5-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-N-cyclopropyl-N-methylbenzenesulfonamide
SMILESCN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(C3=CCN(C(=O)CC#N)CC3)c2)cc1
InChIInChI=1S/C23H25N5O3S/c1-27(19-4-5-19)32(30,31)20-6-2-16(3-7-20)18-14-21(23(25)26-15-18)17-9-12-28(13-10-17)22(29)8-11-24/h2-3,6-7,9,14-15,19H,4-5,8,10,12-13H2,1H3,(H2,25,26)
InChIKeyVSHDDKIEQYDAMZ-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.64
Rot. Bonds6

About 4-[6-amino-5-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-N-cyclopropyl-N-methylbenzenesulfonamide

4-[6-amino-5-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-N-cyclopropyl-N-methylbenzenesulfonamide (PubChem CID 129202556) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-[6-amino-5-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-N-cyclopropyl-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[6-amino-5-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-N-cyclopropyl-N-methylbenzenesulfonamide
PubChem CID129202556
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name4-[6-amino-5-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-N-cyclopropyl-N-methylbenzenesulfonamide
SMILESCN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(C3=CCN(C(=O)CC#N)CC3)c2)cc1
InChIInChI=1S/C23H25N5O3S/c1-27(19-4-5-19)32(30,31)20-6-2-16(3-7-20)18-14-21(23(25)26-15-18)17-9-12-28(13-10-17)22(29)8-11-24/h2-3,6-7,9,14-15,19H,4-5,8,10,12-13H2,1H3,(H2,25,26)
InChIKeyVSHDDKIEQYDAMZ-UHFFFAOYSA-N
XLogP2.64
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-N-cyclopropyl-N-methylbenzenesulfonamide?
The IUPAC name of 4-[6-amino-5-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-N-cyclopropyl-N-methylbenzenesulfonamide (CID 129202556) is 4-[6-amino-5-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-N-cyclopropyl-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[6-amino-5-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-N-cyclopropyl-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[6-amino-5-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-N-cyclopropyl-N-methylbenzenesulfonamide is CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(C3=CCN(C(=O)CC#N)CC3)c2)cc1.
What is the InChIKey of 4-[6-amino-5-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-N-cyclopropyl-N-methylbenzenesulfonamide?
The InChIKey is VSHDDKIEQYDAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-27(19-4-5-19)32(30,31)20-6-2-16(3-7-20)18-14-21(23(25)26-15-18)17-9-12-28(13-10-17)22(29)8-11-24/h2-3,6-7,9,14-15,19H,4-5,8,10,12-13H2,1H3,(H2,25,26).
What are the key properties of 4-[6-amino-5-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-N-cyclopropyl-N-methylbenzenesulfonamide?
4-[6-amino-5-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-N-cyclopropyl-N-methylbenzenesulfonamide has a molecular weight of 451.55 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-N-cyclopropyl-N-methylbenzenesulfonamide is sourced from PubChem (CID 129202556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).