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

C28H36N6O2S — CID 138686682

IUPAC7,8-dimethyl-6-[5-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(-c2[nH]c3ccc(C4CCC(N5CC(S(C)(=O)=O)C5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H36N6O2S/c1-16(2)25-26(22-14-34-28(29-15-30-34)18(4)17(22)3)32-24-11-10-23(31-27(24)25)19-6-8-20(9-7-19)33-12-21(13-33)37(5,35)36/h10-11,14-16,19-21,32H,6-9,12-13H2,1-5H3
InChIKeyAQUVUUSACYGOHY-UHFFFAOYSA-N
MW520.70 g/mol
LogP4.77
Rot. Bonds5

About 7,8-dimethyl-6-[5-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]-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-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 138686682) has the molecular formula C28H36N6O2S and a molecular weight of 520.70 g/mol. Its IUPAC name is 7,8-dimethyl-6-[5-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]-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-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID138686682
Molecular FormulaC28H36N6O2S
Molecular Weight520.70 g/mol
Exact Mass520.26
IUPAC Name7,8-dimethyl-6-[5-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(-c2[nH]c3ccc(C4CCC(N5CC(S(C)(=O)=O)C5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H36N6O2S/c1-16(2)25-26(22-14-34-28(29-15-30-34)18(4)17(22)3)32-24-11-10-23(31-27(24)25)19-6-8-20(9-7-19)33-12-21(13-33)37(5,35)36/h10-11,14-16,19-21,32H,6-9,12-13H2,1-5H3
InChIKeyAQUVUUSACYGOHY-UHFFFAOYSA-N
XLogP4.77
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7,8-dimethyl-6-[5-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]-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-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]-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-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine (CID 138686682) is 7,8-dimethyl-6-[5-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]-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-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]-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-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]-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(C4CCC(N5CC(S(C)(=O)=O)C5)CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 7,8-dimethyl-6-[5-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is AQUVUUSACYGOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2S/c1-16(2)25-26(22-14-34-28(29-15-30-34)18(4)17(22)3)32-24-11-10-23(31-27(24)25)19-6-8-20(9-7-19)33-12-21(13-33)37(5,35)36/h10-11,14-16,19-21,32H,6-9,12-13H2,1-5H3.
What are the key properties of 7,8-dimethyl-6-[5-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]-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-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]-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 520.70 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-6-[5-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]-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 138686682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).