(2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

C23H23F2N7O3S — CID 122702366

IUPAC(2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(C)cn3)n2-c2c(F)cccc2F)n1
InChIInChI=1S/C23H23F2N7O3S/c1-13-11-26-21(27-12-13)14(2)15(3)36(33,34)31-23-30-29-22(18-9-6-10-19(28-18)35-4)32(23)20-16(24)7-5-8-17(20)25/h5-12,14-15H,1-4H3,(H,30,31)/t14-,15-/m0/s1
InChIKeyZRTRGKLDKDBLFR-GJZGRUSLSA-N
MW515.55 g/mol
LogP3.65
Rot. Bonds8

About (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

(2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 122702366) has the molecular formula C23H23F2N7O3S and a molecular weight of 515.55 g/mol. Its IUPAC name is (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
PubChem CID122702366
Molecular FormulaC23H23F2N7O3S
Molecular Weight515.55 g/mol
Exact Mass515.16
IUPAC Name(2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(C)cn3)n2-c2c(F)cccc2F)n1
InChIInChI=1S/C23H23F2N7O3S/c1-13-11-26-21(27-12-13)14(2)15(3)36(33,34)31-23-30-29-22(18-9-6-10-19(28-18)35-4)32(23)20-16(24)7-5-8-17(20)25/h5-12,14-15H,1-4H3,(H,30,31)/t14-,15-/m0/s1
InChIKeyZRTRGKLDKDBLFR-GJZGRUSLSA-N
XLogP3.65
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Azelaprag
CID 122702529
APJ receptor agonist 8
CID 122701908
US10058550, Example 362.0
CID 122701165
Yl)-1-(5-fluoro-2-pyrimidinyl)-1-methoxy-2-propanesulfonamide
CID 122701175
US10058550, Example 177.0
CID 122701259
Fluoro-2-pyrimidinyl)-1-methoxy-2-propanesulfonamide
CID 122701272
US10058550, Example 798.0
CID 122701462
US10058550, Example 185.0
CID 122701505
US10058550, Example 207.0
CID 122701548
US10058550, Example 452.0
CID 122701592
US10058550, Example 688.0
CID 122701596
US10221162, Example 352.0
CID 122701601

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The IUPAC name of (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (CID 122702366) is (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The canonical SMILES for (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(C)cn3)n2-c2c(F)cccc2F)n1.
What is the InChIKey of (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The InChIKey is ZRTRGKLDKDBLFR-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H23F2N7O3S/c1-13-11-26-21(27-12-13)14(2)15(3)36(33,34)31-23-30-29-22(18-9-6-10-19(28-18)35-4)32(23)20-16(24)7-5-8-17(20)25/h5-12,14-15H,1-4H3,(H,30,31)/t14-,15-/m0/s1.
What are the key properties of (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
(2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 515.55 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 122702366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).