[(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone

C19H24N6O3S — CID 169420570

IUPAC[(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
SMILESC[C@@H]1[C@H](C)N(C(=O)c2ccc3nnc(-c4cccn4C)n3c2)CCN1S(C)(=O)=O
InChIInChI=1S/C19H24N6O3S/c1-13-14(2)25(29(4,27)28)11-10-23(13)19(26)15-7-8-17-20-21-18(24(17)12-15)16-6-5-9-22(16)3/h5-9,12-14H,10-11H2,1-4H3/t13-,14+/m0/s1
InChIKeyJCDAYLZUHYPPHI-UONOGXRCSA-N
MW416.51 g/mol
LogP1.23
Rot. Bonds3

About [(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone

[(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone (PubChem CID 169420570) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is [(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
PubChem CID169420570
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name[(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
SMILESC[C@@H]1[C@H](C)N(C(=O)c2ccc3nnc(-c4cccn4C)n3c2)CCN1S(C)(=O)=O
InChIInChI=1S/C19H24N6O3S/c1-13-14(2)25(29(4,27)28)11-10-23(13)19(26)15-7-8-17-20-21-18(24(17)12-15)16-6-5-9-22(16)3/h5-9,12-14H,10-11H2,1-4H3/t13-,14+/m0/s1
InChIKeyJCDAYLZUHYPPHI-UONOGXRCSA-N
XLogP1.23
TPSA92.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone with MolForge

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Related Compounds

[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
CID 157018139
[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
CID 162628007
[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 156585181
[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
CID 164698862
5-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157017032
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 156585731
3-(1-methylpyrrol-2-yl)-N-(1,2-oxazol-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 157019171
N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 157012736
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]propanoate
CID 156584943
3-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62919620
2-[(2S,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid
CID 176721299
2-[(2R,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid
CID 176721205

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone?
The IUPAC name of [(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone (CID 169420570) is [(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone.
What is the SMILES notation for [(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone?
The canonical SMILES for [(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone is C[C@@H]1[C@H](C)N(C(=O)c2ccc3nnc(-c4cccn4C)n3c2)CCN1S(C)(=O)=O.
What is the InChIKey of [(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone?
The InChIKey is JCDAYLZUHYPPHI-UONOGXRCSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-13-14(2)25(29(4,27)28)11-10-23(13)19(26)15-7-8-17-20-21-18(24(17)12-15)16-6-5-9-22(16)3/h5-9,12-14H,10-11H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of [(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone?
[(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone has a molecular weight of 416.51 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone is sourced from PubChem (CID 169420570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).