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

C24H26FN7O5S — CID 122702527

IUPAC(1R,2S)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n2-c2c(F)cccc2OC)n1
InChIInChI=1S/C24H26FN7O5S/c1-14-12-26-22(27-13-14)21(37-5)15(2)38(33,34)31-24-30-29-23(17-9-7-11-19(28-17)36-4)32(24)20-16(25)8-6-10-18(20)35-3/h6-13,15,21H,1-5H3,(H,30,31)/t15-,21-/m0/s1
InChIKeyGXTAKAPZZFDLNV-BTYIYWSLSA-N
MW543.58 g/mol
LogP3.10
Rot. Bonds10

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

(1R,2S)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 122702527) has the molecular formula C24H26FN7O5S and a molecular weight of 543.58 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
PubChem CID122702527
Molecular FormulaC24H26FN7O5S
Molecular Weight543.58 g/mol
Exact Mass543.17
IUPAC Name(1R,2S)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n2-c2c(F)cccc2OC)n1
InChIInChI=1S/C24H26FN7O5S/c1-14-12-26-22(27-13-14)21(37-5)15(2)38(33,34)31-24-30-29-23(17-9-7-11-19(28-17)36-4)32(24)20-16(25)8-6-10-18(20)35-3/h6-13,15,21H,1-5H3,(H,30,31)/t15-,21-/m0/s1
InChIKeyGXTAKAPZZFDLNV-BTYIYWSLSA-N
XLogP3.10
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.58
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (1R,2S)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 122702527) is (1R,2S)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n2-c2c(F)cccc2OC)n1.
What is the InChIKey of (1R,2S)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is GXTAKAPZZFDLNV-BTYIYWSLSA-N. The full InChI is InChI=1S/C24H26FN7O5S/c1-14-12-26-22(27-13-14)21(37-5)15(2)38(33,34)31-24-30-29-23(17-9-7-11-19(28-17)36-4)32(24)20-16(25)8-6-10-18(20)35-3/h6-13,15,21H,1-5H3,(H,30,31)/t15-,21-/m0/s1.
What are the key properties of (1R,2S)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
(1R,2S)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 543.58 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[4-(2-fluoro-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 122702527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).