7,8-dimethyl-6-[5-[(1R,4R)-5-(2-methylsulfonylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine

C26H33N7O2S — CID 138686949

IUPAC7,8-dimethyl-6-[5-[(1R,4R)-5-(2-methylsulfonylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-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(N4C[C@H]5C[C@@H]4CN5CCS(C)(=O)=O)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C26H33N7O2S/c1-15(2)23-24(20-13-33-26(27-14-28-33)17(4)16(20)3)29-21-6-7-22(30-25(21)23)32-12-18-10-19(32)11-31(18)8-9-36(5,34)35/h6-7,13-15,18-19,29H,8-12H2,1-5H3/t18-,19-/m1/s1
InChIKeyVTYSVORATJAURJ-RTBURBONSA-N
MW507.66 g/mol
LogP3.32
Rot. Bonds6

About 7,8-dimethyl-6-[5-[(1R,4R)-5-(2-methylsulfonylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1R,4R)-5-(2-methylsulfonylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 138686949) has the molecular formula C26H33N7O2S and a molecular weight of 507.66 g/mol. Its IUPAC name is 7,8-dimethyl-6-[5-[(1R,4R)-5-(2-methylsulfonylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1R,4R)-5-(2-methylsulfonylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID138686949
Molecular FormulaC26H33N7O2S
Molecular Weight507.66 g/mol
Exact Mass507.24
IUPAC Name7,8-dimethyl-6-[5-[(1R,4R)-5-(2-methylsulfonylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-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(N4C[C@H]5C[C@@H]4CN5CCS(C)(=O)=O)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C26H33N7O2S/c1-15(2)23-24(20-13-33-26(27-14-28-33)17(4)16(20)3)29-21-6-7-22(30-25(21)23)32-12-18-10-19(32)11-31(18)8-9-36(5,34)35/h6-7,13-15,18-19,29H,8-12H2,1-5H3/t18-,19-/m1/s1
InChIKeyVTYSVORATJAURJ-RTBURBONSA-N
XLogP3.32
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7,8-dimethyl-6-[5-[(1R,4R)-5-(2-methylsulfonylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1R,4R)-5-(2-methylsulfonylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1R,4R)-5-(2-methylsulfonylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine (CID 138686949) is 7,8-dimethyl-6-[5-[(1R,4R)-5-(2-methylsulfonylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1R,4R)-5-(2-methylsulfonylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1R,4R)-5-(2-methylsulfonylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-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(N4C[C@H]5C[C@@H]4CN5CCS(C)(=O)=O)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 7,8-dimethyl-6-[5-[(1R,4R)-5-(2-methylsulfonylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is VTYSVORATJAURJ-RTBURBONSA-N. The full InChI is InChI=1S/C26H33N7O2S/c1-15(2)23-24(20-13-33-26(27-14-28-33)17(4)16(20)3)29-21-6-7-22(30-25(21)23)32-12-18-10-19(32)11-31(18)8-9-36(5,34)35/h6-7,13-15,18-19,29H,8-12H2,1-5H3/t18-,19-/m1/s1.
What are the key properties of 7,8-dimethyl-6-[5-[(1R,4R)-5-(2-methylsulfonylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1R,4R)-5-(2-methylsulfonylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-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 507.66 g/mol, XLogP of 3.32, 6 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-[(1R,4R)-5-(2-methylsulfonylethyl)-2,5-diazabicyclo[2.2.1]heptan-2-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 138686949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).