7,8-dimethyl-6-[5-[(2S)-2-methyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine

C27H37N7O2S — CID 138686792

IUPAC7,8-dimethyl-6-[5-[(2S)-2-methyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(-c2[nH]c3ccc(N4CCN(CCCS(C)(=O)=O)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H37N7O2S/c1-17(2)24-25(21-15-34-27(28-16-29-34)20(5)19(21)4)30-22-8-9-23(31-26(22)24)33-12-11-32(14-18(33)3)10-7-13-37(6,35)36/h8-9,15-18,30H,7,10-14H2,1-6H3/t18-/m0/s1
InChIKeyOGVRQXWRDMQLSJ-SFHVURJKSA-N
MW523.71 g/mol
LogP3.96
Rot. Bonds7

About 7,8-dimethyl-6-[5-[(2S)-2-methyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine

7,8-dimethyl-6-[5-[(2S)-2-methyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 138686792) has the molecular formula C27H37N7O2S and a molecular weight of 523.71 g/mol. Its IUPAC name is 7,8-dimethyl-6-[5-[(2S)-2-methyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name7,8-dimethyl-6-[5-[(2S)-2-methyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID138686792
Molecular FormulaC27H37N7O2S
Molecular Weight523.71 g/mol
Exact Mass523.27
IUPAC Name7,8-dimethyl-6-[5-[(2S)-2-methyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(-c2[nH]c3ccc(N4CCN(CCCS(C)(=O)=O)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H37N7O2S/c1-17(2)24-25(21-15-34-27(28-16-29-34)20(5)19(21)4)30-22-8-9-23(31-26(22)24)33-12-11-32(14-18(33)3)10-7-13-37(6,35)36/h8-9,15-18,30H,7,10-14H2,1-6H3/t18-/m0/s1
InChIKeyOGVRQXWRDMQLSJ-SFHVURJKSA-N
XLogP3.96
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.71
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7,8-dimethyl-6-[5-[(2S)-2-methyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-6-[5-[(2S)-2-methyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 7,8-dimethyl-6-[5-[(2S)-2-methyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine (CID 138686792) is 7,8-dimethyl-6-[5-[(2S)-2-methyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 7,8-dimethyl-6-[5-[(2S)-2-methyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 7,8-dimethyl-6-[5-[(2S)-2-methyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine is Cc1c(-c2[nH]c3ccc(N4CCN(CCCS(C)(=O)=O)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 7,8-dimethyl-6-[5-[(2S)-2-methyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is OGVRQXWRDMQLSJ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H37N7O2S/c1-17(2)24-25(21-15-34-27(28-16-29-34)20(5)19(21)4)30-22-8-9-23(31-26(22)24)33-12-11-32(14-18(33)3)10-7-13-37(6,35)36/h8-9,15-18,30H,7,10-14H2,1-6H3/t18-/m0/s1.
What are the key properties of 7,8-dimethyl-6-[5-[(2S)-2-methyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
7,8-dimethyl-6-[5-[(2S)-2-methyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 523.71 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-6-[5-[(2S)-2-methyl-4-(3-methylsulfonylpropyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 138686792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).