7,8-dimethyl-6-[5-[(1S,4S)-5-(3-methylsulfonylpropyl)-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

C27H35N7O2S — CID 138686355

IUPAC7,8-dimethyl-6-[5-[(1S,4S)-5-(3-methylsulfonylpropyl)-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]4CN5CCCS(C)(=O)=O)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H35N7O2S/c1-16(2)24-25(21-14-34-27(28-15-29-34)18(4)17(21)3)30-22-7-8-23(31-26(22)24)33-13-19-11-20(33)12-32(19)9-6-10-37(5,35)36/h7-8,14-16,19-20,30H,6,9-13H2,1-5H3/t19-,20-/m0/s1
InChIKeyVNLSVFPZXGZDCM-PMACEKPBSA-N
MW521.69 g/mol
LogP3.71
Rot. Bonds7

About 7,8-dimethyl-6-[5-[(1S,4S)-5-(3-methylsulfonylpropyl)-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-[(1S,4S)-5-(3-methylsulfonylpropyl)-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 138686355) has the molecular formula C27H35N7O2S and a molecular weight of 521.69 g/mol. Its IUPAC name is 7,8-dimethyl-6-[5-[(1S,4S)-5-(3-methylsulfonylpropyl)-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-[(1S,4S)-5-(3-methylsulfonylpropyl)-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 CID138686355
Molecular FormulaC27H35N7O2S
Molecular Weight521.69 g/mol
Exact Mass521.26
IUPAC Name7,8-dimethyl-6-[5-[(1S,4S)-5-(3-methylsulfonylpropyl)-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]4CN5CCCS(C)(=O)=O)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H35N7O2S/c1-16(2)24-25(21-14-34-27(28-15-29-34)18(4)17(21)3)30-22-7-8-23(31-26(22)24)33-13-19-11-20(33)12-32(19)9-6-10-37(5,35)36/h7-8,14-16,19-20,30H,6,9-13H2,1-5H3/t19-,20-/m0/s1
InChIKeyVNLSVFPZXGZDCM-PMACEKPBSA-N
XLogP3.71
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7,8-dimethyl-6-[5-[(1S,4S)-5-(3-methylsulfonylpropyl)-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-[(1S,4S)-5-(3-methylsulfonylpropyl)-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-[(1S,4S)-5-(3-methylsulfonylpropyl)-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 138686355) is 7,8-dimethyl-6-[5-[(1S,4S)-5-(3-methylsulfonylpropyl)-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-[(1S,4S)-5-(3-methylsulfonylpropyl)-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-[(1S,4S)-5-(3-methylsulfonylpropyl)-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]4CN5CCCS(C)(=O)=O)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 7,8-dimethyl-6-[5-[(1S,4S)-5-(3-methylsulfonylpropyl)-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 VNLSVFPZXGZDCM-PMACEKPBSA-N. The full InChI is InChI=1S/C27H35N7O2S/c1-16(2)24-25(21-14-34-27(28-15-29-34)18(4)17(21)3)30-22-7-8-23(31-26(22)24)33-13-19-11-20(33)12-32(19)9-6-10-37(5,35)36/h7-8,14-16,19-20,30H,6,9-13H2,1-5H3/t19-,20-/m0/s1.
What are the key properties of 7,8-dimethyl-6-[5-[(1S,4S)-5-(3-methylsulfonylpropyl)-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-[(1S,4S)-5-(3-methylsulfonylpropyl)-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 521.69 g/mol, XLogP of 3.71, 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-[(1S,4S)-5-(3-methylsulfonylpropyl)-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 138686355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).