(1R,2S)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide

C25H30N8O5S — CID 134542167

IUPAC(1R,2S)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2cnc(C)cn2)nnc1-c1cc2n(n1)CCC2
InChIInChI=1S/C25H30N8O5S/c1-15-13-27-19(14-26-15)23(38-5)16(2)39(34,35)31-25-29-28-24(18-12-17-8-7-11-32(17)30-18)33(25)22-20(36-3)9-6-10-21(22)37-4/h6,9-10,12-14,16,23H,7-8,11H2,1-5H3,(H,29,31)/t16-,23-/m0/s1
InChIKeyMSQLYXJMUBORPB-HJPURHCSSA-N
MW554.63 g/mol
LogP2.71
Rot. Bonds10

About (1R,2S)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide

(1R,2S)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide (PubChem CID 134542167) has the molecular formula C25H30N8O5S and a molecular weight of 554.63 g/mol. Its IUPAC name is (1R,2S)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
PubChem CID134542167
Molecular FormulaC25H30N8O5S
Molecular Weight554.63 g/mol
Exact Mass554.21
IUPAC Name(1R,2S)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2cnc(C)cn2)nnc1-c1cc2n(n1)CCC2
InChIInChI=1S/C25H30N8O5S/c1-15-13-27-19(14-26-15)23(38-5)16(2)39(34,35)31-25-29-28-24(18-12-17-8-7-11-32(17)30-18)33(25)22-20(36-3)9-6-10-21(22)37-4/h6,9-10,12-14,16,23H,7-8,11H2,1-5H3,(H,29,31)/t16-,23-/m0/s1
InChIKeyMSQLYXJMUBORPB-HJPURHCSSA-N
XLogP2.71
TPSA148.17 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (1R,2S)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide?
The IUPAC name of (1R,2S)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide (CID 134542167) is (1R,2S)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2cnc(C)cn2)nnc1-c1cc2n(n1)CCC2.
What is the InChIKey of (1R,2S)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide?
The InChIKey is MSQLYXJMUBORPB-HJPURHCSSA-N. The full InChI is InChI=1S/C25H30N8O5S/c1-15-13-27-19(14-26-15)23(38-5)16(2)39(34,35)31-25-29-28-24(18-12-17-8-7-11-32(17)30-18)33(25)22-20(36-3)9-6-10-21(22)37-4/h6,9-10,12-14,16,23H,7-8,11H2,1-5H3,(H,29,31)/t16-,23-/m0/s1.
What are the key properties of (1R,2S)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide?
(1R,2S)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide has a molecular weight of 554.63 g/mol, XLogP of 2.71, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134542167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).