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-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone

C29H38N8O2 — CID 138686907

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-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
SMILESCc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCC(C)(O)C5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H38N8O2/c1-18(2)25-26(21-14-37-28(30-17-31-37)20(4)19(21)3)32-22-6-7-23(33-27(22)25)35-10-12-36(13-11-35)24(38)15-34-9-8-29(5,39)16-34/h6-7,14,17-18,32,39H,8-13,15-16H2,1-5H3
InChIKeyNJYVMQFBEWDLCR-UHFFFAOYSA-N
MW530.68 g/mol
LogP3.12
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-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone

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-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone (PubChem CID 138686907) has the molecular formula C29H38N8O2 and a molecular weight of 530.68 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-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone.

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-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
PubChem CID138686907
Molecular FormulaC29H38N8O2
Molecular Weight530.68 g/mol
Exact Mass530.31
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-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
SMILESCc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCC(C)(O)C5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H38N8O2/c1-18(2)25-26(21-14-37-28(30-17-31-37)20(4)19(21)3)32-22-6-7-23(33-27(22)25)35-10-12-36(13-11-35)24(38)15-34-9-8-29(5,39)16-34/h6-7,14,17-18,32,39H,8-13,15-16H2,1-5H3
InChIKeyNJYVMQFBEWDLCR-UHFFFAOYSA-N
XLogP3.12
TPSA105.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.68
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone 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-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
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-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone (CID 138686907) 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-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone.
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-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
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-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone is Cc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCC(C)(O)C5)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-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The InChIKey is NJYVMQFBEWDLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O2/c1-18(2)25-26(21-14-37-28(30-17-31-37)20(4)19(21)3)32-22-6-7-23(33-27(22)25)35-10-12-36(13-11-35)24(38)15-34-9-8-29(5,39)16-34/h6-7,14,17-18,32,39H,8-13,15-16H2,1-5H3.
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-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
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-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone has a molecular weight of 530.68 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 138686907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).