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

C25H24F3N7O6S — CID 126590700

IUPAC(1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(O)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1C1=C=C=CC(OCC(F)(F)F)=N1
InChIInChI=1S/C25H24F3N7O6S/c1-14-11-29-22(30-12-14)21(40-4)15(2)42(37,38)34-24-33-32-23(35(24)20-17(36)8-6-9-18(20)39-3)16-7-5-10-19(31-16)41-13-25(26,27)28/h6,8-12,15,21,36H,13H2,1-4H3,(H,33,34)/t15-,21-/m0/s1
InChIKeySPWSEHJXLMMMDV-BTYIYWSLSA-N
MW607.57 g/mol
LogP3.24
Rot. Bonds10

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

(1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 126590700) has the molecular formula C25H24F3N7O6S and a molecular weight of 607.57 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-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-hydroxy-6-methoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
PubChem CID126590700
Molecular FormulaC25H24F3N7O6S
Molecular Weight607.57 g/mol
Exact Mass607.15
IUPAC Name(1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(O)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1C1=C=C=CC(OCC(F)(F)F)=N1
InChIInChI=1S/C25H24F3N7O6S/c1-14-11-29-22(30-12-14)21(40-4)15(2)42(37,38)34-24-33-32-23(35(24)20-17(36)8-6-9-18(20)39-3)16-7-5-10-19(31-16)41-13-25(26,27)28/h6,8-12,15,21,36H,13H2,1-4H3,(H,33,34)/t15-,21-/m0/s1
InChIKeySPWSEHJXLMMMDV-BTYIYWSLSA-N
XLogP3.24
TPSA162.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.57
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Related Compounds

(1R,2R)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 176525617
(2S,3R)-3-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 126553208
(1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 139505598
(1R,2S)-N-[5-(2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 156542276
N-[4-(2,6-dimethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134522353
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134536641
N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 140771229
2-(5-fluoropyrimidin-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]ethanesulfonamide
CID 126561669
N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 140771473
N-[5-(2,5-dimethoxyphenyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134522785
N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134542497
N-[4-(2,6-dimethoxyphenyl)-5-(4,5-dimethyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134542377

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-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-hydroxy-6-methoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 126590700) is (1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-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-hydroxy-6-methoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-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-hydroxy-6-methoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(O)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1C1=C=C=CC(OCC(F)(F)F)=N1.
What is the InChIKey of (1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is SPWSEHJXLMMMDV-BTYIYWSLSA-N. The full InChI is InChI=1S/C25H24F3N7O6S/c1-14-11-29-22(30-12-14)21(40-4)15(2)42(37,38)34-24-33-32-23(35(24)20-17(36)8-6-9-18(20)39-3)16-7-5-10-19(31-16)41-13-25(26,27)28/h6,8-12,15,21,36H,13H2,1-4H3,(H,33,34)/t15-,21-/m0/s1.
What are the key properties of (1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
(1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 607.57 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 126590700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).