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

C28H36N8O — CID 138725606

IUPAC3-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylpropanamide
SMILESCc1c(-c2[nH]c3ccc(N4C[C@@H]5C[C@H]4CN5CCC(=O)N(C)C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H36N8O/c1-16(2)25-26(21-14-36-28(29-15-30-36)18(4)17(21)3)31-22-7-8-23(32-27(22)25)35-13-19-11-20(35)12-34(19)10-9-24(37)33(5)6/h7-8,14-16,19-20,31H,9-13H2,1-6H3/t19-,20-/m0/s1
InChIKeyANJQDGFSTQZJLR-PMACEKPBSA-N
MW500.65 g/mol
LogP3.75
Rot. Bonds6

About 3-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylpropanamide

3-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylpropanamide (PubChem CID 138725606) has the molecular formula C28H36N8O and a molecular weight of 500.65 g/mol. Its IUPAC name is 3-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylpropanamide
PubChem CID138725606
Molecular FormulaC28H36N8O
Molecular Weight500.65 g/mol
Exact Mass500.30
IUPAC Name3-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylpropanamide
SMILESCc1c(-c2[nH]c3ccc(N4C[C@@H]5C[C@H]4CN5CCC(=O)N(C)C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H36N8O/c1-16(2)25-26(21-14-36-28(29-15-30-36)18(4)17(21)3)31-22-7-8-23(32-27(22)25)35-13-19-11-20(35)12-34(19)10-9-24(37)33(5)6/h7-8,14-16,19-20,31H,9-13H2,1-6H3/t19-,20-/m0/s1
InChIKeyANJQDGFSTQZJLR-PMACEKPBSA-N
XLogP3.75
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylpropanamide (CID 138725606) is 3-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylpropanamide is Cc1c(-c2[nH]c3ccc(N4C[C@@H]5C[C@H]4CN5CCC(=O)N(C)C)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 3-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylpropanamide?
The InChIKey is ANJQDGFSTQZJLR-PMACEKPBSA-N. The full InChI is InChI=1S/C28H36N8O/c1-16(2)25-26(21-14-36-28(29-15-30-36)18(4)17(21)3)31-22-7-8-23(32-27(22)25)35-13-19-11-20(35)12-34(19)10-9-24(37)33(5)6/h7-8,14-16,19-20,31H,9-13H2,1-6H3/t19-,20-/m0/s1.
What are the key properties of 3-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylpropanamide?
3-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylpropanamide has a molecular weight of 500.65 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4S)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 138725606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).