1-[(3R)-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]-3-methylpiperazin-1-yl]-2-pyrrolidin-1-ylethanone

C29H38N8O — CID 138686637

IUPAC1-[(3R)-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]-3-methylpiperazin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCCC5)C[C@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H38N8O/c1-18(2)26-27(22-15-37-29(30-17-31-37)21(5)20(22)4)32-23-8-9-24(33-28(23)26)36-13-12-35(14-19(36)3)25(38)16-34-10-6-7-11-34/h8-9,15,17-19,32H,6-7,10-14,16H2,1-5H3/t19-/m1/s1
InChIKeyJSDZUPMCUNPQOJ-LJQANCHMSA-N
MW514.68 g/mol
LogP4.15
Rot. Bonds5

About 1-[(3R)-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]-3-methylpiperazin-1-yl]-2-pyrrolidin-1-ylethanone

1-[(3R)-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]-3-methylpiperazin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 138686637) has the molecular formula C29H38N8O and a molecular weight of 514.68 g/mol. Its IUPAC name is 1-[(3R)-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]-3-methylpiperazin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[(3R)-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]-3-methylpiperazin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID138686637
Molecular FormulaC29H38N8O
Molecular Weight514.68 g/mol
Exact Mass514.32
IUPAC Name1-[(3R)-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]-3-methylpiperazin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCCC5)C[C@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C29H38N8O/c1-18(2)26-27(22-15-37-29(30-17-31-37)21(5)20(22)4)32-23-8-9-24(33-28(23)26)36-13-12-35(14-19(36)3)25(38)16-34-10-6-7-11-34/h8-9,15,17-19,32H,6-7,10-14,16H2,1-5H3/t19-/m1/s1
InChIKeyJSDZUPMCUNPQOJ-LJQANCHMSA-N
XLogP4.15
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.68
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(3R)-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]-3-methylpiperazin-1-yl]-2-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-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]-3-methylpiperazin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[(3R)-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]-3-methylpiperazin-1-yl]-2-pyrrolidin-1-ylethanone (CID 138686637) is 1-[(3R)-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]-3-methylpiperazin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[(3R)-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]-3-methylpiperazin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[(3R)-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]-3-methylpiperazin-1-yl]-2-pyrrolidin-1-ylethanone is Cc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCCC5)C[C@H]4C)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 1-[(3R)-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]-3-methylpiperazin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is JSDZUPMCUNPQOJ-LJQANCHMSA-N. The full InChI is InChI=1S/C29H38N8O/c1-18(2)26-27(22-15-37-29(30-17-31-37)21(5)20(22)4)32-23-8-9-24(33-28(23)26)36-13-12-35(14-19(36)3)25(38)16-34-10-6-7-11-34/h8-9,15,17-19,32H,6-7,10-14,16H2,1-5H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-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]-3-methylpiperazin-1-yl]-2-pyrrolidin-1-ylethanone?
1-[(3R)-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]-3-methylpiperazin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 514.68 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-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]-3-methylpiperazin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 138686637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).