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

C25H30N8O5S — CID 134542064

IUPAC(2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
SMILESCOc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cnn4c3CCC4)n2-c2c(OC)cccc2OC)cn1
InChIInChI=1S/C25H30N8O5S/c1-15(18-13-27-22(38-5)14-26-18)16(2)39(34,35)31-25-30-29-24(17-12-28-32-11-7-8-19(17)32)33(25)23-20(36-3)9-6-10-21(23)37-4/h6,9-10,12-16H,7-8,11H2,1-5H3,(H,30,31)/t15-,16-/m0/s1
InChIKeyCUNKAJGZYLUKGQ-HOTGVXAUSA-N
MW554.63 g/mol
LogP2.83
Rot. Bonds10

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

(2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide (PubChem CID 134542064) has the molecular formula C25H30N8O5S and a molecular weight of 554.63 g/mol. Its IUPAC name is (2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
PubChem CID134542064
Molecular FormulaC25H30N8O5S
Molecular Weight554.63 g/mol
Exact Mass554.21
IUPAC Name(2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
SMILESCOc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cnn4c3CCC4)n2-c2c(OC)cccc2OC)cn1
InChIInChI=1S/C25H30N8O5S/c1-15(18-13-27-22(38-5)14-26-18)16(2)39(34,35)31-25-30-29-24(17-12-28-32-11-7-8-19(17)32)33(25)23-20(36-3)9-6-10-21(23)37-4/h6,9-10,12-16H,7-8,11H2,1-5H3,(H,30,31)/t15-,16-/m0/s1
InChIKeyCUNKAJGZYLUKGQ-HOTGVXAUSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
The IUPAC name of (2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide (CID 134542064) is (2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for (2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
The canonical SMILES for (2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide is COc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cnn4c3CCC4)n2-c2c(OC)cccc2OC)cn1.
What is the InChIKey of (2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
The InChIKey is CUNKAJGZYLUKGQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H30N8O5S/c1-15(18-13-27-22(38-5)14-26-18)16(2)39(34,35)31-25-30-29-24(17-12-28-32-11-7-8-19(17)32)33(25)23-20(36-3)9-6-10-21(23)37-4/h6,9-10,12-16H,7-8,11H2,1-5H3,(H,30,31)/t15-,16-/m0/s1.
What are the key properties of (2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
(2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide has a molecular weight of 554.63 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 134542064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).