1-[4-[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]piperazin-1-yl]-2-pyrrolidin-1-ylethanone

C28H36N8O — CID 138686405

IUPAC1-[4-[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]piperazin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCCC5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H36N8O/c1-18(2)25-26(21-15-36-28(29-17-30-36)20(4)19(21)3)31-22-7-8-23(32-27(22)25)34-11-13-35(14-12-34)24(37)16-33-9-5-6-10-33/h7-8,15,17-18,31H,5-6,9-14,16H2,1-4H3
InChIKeyJRDURUFMDWZWEY-UHFFFAOYSA-N
MW500.65 g/mol
LogP3.76
Rot. Bonds5

About 1-[4-[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]piperazin-1-yl]-2-pyrrolidin-1-ylethanone

1-[4-[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]piperazin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 138686405) has the molecular formula C28H36N8O and a molecular weight of 500.65 g/mol. Its IUPAC name is 1-[4-[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]piperazin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[4-[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]piperazin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID138686405
Molecular FormulaC28H36N8O
Molecular Weight500.65 g/mol
Exact Mass500.30
IUPAC Name1-[4-[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]piperazin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCCC5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H36N8O/c1-18(2)25-26(21-15-36-28(29-17-30-36)20(4)19(21)3)31-22-7-8-23(32-27(22)25)34-11-13-35(14-12-34)24(37)16-33-9-5-6-10-33/h7-8,15,17-18,31H,5-6,9-14,16H2,1-4H3
InChIKeyJRDURUFMDWZWEY-UHFFFAOYSA-N
XLogP3.76
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[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]piperazin-1-yl]-2-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[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]piperazin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[4-[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]piperazin-1-yl]-2-pyrrolidin-1-ylethanone (CID 138686405) is 1-[4-[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]piperazin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[4-[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]piperazin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[4-[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]piperazin-1-yl]-2-pyrrolidin-1-ylethanone is Cc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCCC5)CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 1-[4-[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]piperazin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is JRDURUFMDWZWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O/c1-18(2)25-26(21-15-36-28(29-17-30-36)20(4)19(21)3)31-22-7-8-23(32-27(22)25)34-11-13-35(14-12-34)24(37)16-33-9-5-6-10-33/h7-8,15,17-18,31H,5-6,9-14,16H2,1-4H3.
What are the key properties of 1-[4-[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]piperazin-1-yl]-2-pyrrolidin-1-ylethanone?
1-[4-[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]piperazin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 500.65 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[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]piperazin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 138686405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).