(2S,3R)-N-[5-(2-methylindazol-4-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

C24H30N8O3S — CID 134522726

IUPAC(2S,3R)-N-[5-(2-methylindazol-4-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
SMILESCc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cccc4nn(C)cc34)n2C2CCOCC2)nc1
InChIInChI=1S/C24H30N8O3S/c1-15-12-25-22(26-13-15)16(2)17(3)36(33,34)30-24-28-27-23(32(24)18-8-10-35-11-9-18)19-6-5-7-21-20(19)14-31(4)29-21/h5-7,12-14,16-18H,8-11H2,1-4H3,(H,28,30)/t16-,17-/m0/s1
InChIKeyIUKFYYWHLVIKDE-IRXDYDNUSA-N
MW510.62 g/mol
LogP3.22
Rot. Bonds7

About (2S,3R)-N-[5-(2-methylindazol-4-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

(2S,3R)-N-[5-(2-methylindazol-4-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 134522726) has the molecular formula C24H30N8O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is (2S,3R)-N-[5-(2-methylindazol-4-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-N-[5-(2-methylindazol-4-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
PubChem CID134522726
Molecular FormulaC24H30N8O3S
Molecular Weight510.62 g/mol
Exact Mass510.22
IUPAC Name(2S,3R)-N-[5-(2-methylindazol-4-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
SMILESCc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cccc4nn(C)cc34)n2C2CCOCC2)nc1
InChIInChI=1S/C24H30N8O3S/c1-15-12-25-22(26-13-15)16(2)17(3)36(33,34)30-24-28-27-23(32(24)18-8-10-35-11-9-18)19-6-5-7-21-20(19)14-31(4)29-21/h5-7,12-14,16-18H,8-11H2,1-4H3,(H,28,30)/t16-,17-/m0/s1
InChIKeyIUKFYYWHLVIKDE-IRXDYDNUSA-N
XLogP3.22
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S,3R)-N-[5-(2-methylindazol-4-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[5-(2-methylindazol-4-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The IUPAC name of (2S,3R)-N-[5-(2-methylindazol-4-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (CID 134522726) is (2S,3R)-N-[5-(2-methylindazol-4-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for (2S,3R)-N-[5-(2-methylindazol-4-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The canonical SMILES for (2S,3R)-N-[5-(2-methylindazol-4-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is Cc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cccc4nn(C)cc34)n2C2CCOCC2)nc1.
What is the InChIKey of (2S,3R)-N-[5-(2-methylindazol-4-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The InChIKey is IUKFYYWHLVIKDE-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H30N8O3S/c1-15-12-25-22(26-13-15)16(2)17(3)36(33,34)30-24-28-27-23(32(24)18-8-10-35-11-9-18)19-6-5-7-21-20(19)14-31(4)29-21/h5-7,12-14,16-18H,8-11H2,1-4H3,(H,28,30)/t16-,17-/m0/s1.
What are the key properties of (2S,3R)-N-[5-(2-methylindazol-4-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
(2S,3R)-N-[5-(2-methylindazol-4-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 510.62 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[5-(2-methylindazol-4-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 134522726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).