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-fluoropyrrolidin-1-yl)ethanone

C28H35FN8O — CID 138686482

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-fluoropyrrolidin-1-yl)ethanone
SMILESCc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCC(F)C5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H35FN8O/c1-17(2)25-26(21-14-37-28(30-16-31-37)19(4)18(21)3)32-22-5-6-23(33-27(22)25)35-9-11-36(12-10-35)24(38)15-34-8-7-20(29)13-34/h5-6,14,16-17,20,32H,7-13,15H2,1-4H3
InChIKeyYNVQQUMWKPKRJO-UHFFFAOYSA-N
MW518.64 g/mol
LogP3.71
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-fluoropyrrolidin-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-fluoropyrrolidin-1-yl)ethanone (PubChem CID 138686482) has the molecular formula C28H35FN8O and a molecular weight of 518.64 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-fluoropyrrolidin-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-fluoropyrrolidin-1-yl)ethanone
PubChem CID138686482
Molecular FormulaC28H35FN8O
Molecular Weight518.64 g/mol
Exact Mass518.29
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-fluoropyrrolidin-1-yl)ethanone
SMILESCc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCC(F)C5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H35FN8O/c1-17(2)25-26(21-14-37-28(30-16-31-37)19(4)18(21)3)32-22-5-6-23(33-27(22)25)35-9-11-36(12-10-35)24(38)15-34-8-7-20(29)13-34/h5-6,14,16-17,20,32H,7-13,15H2,1-4H3
InChIKeyYNVQQUMWKPKRJO-UHFFFAOYSA-N
XLogP3.71
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.71
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-(3-fluoropyrrolidin-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-fluoropyrrolidin-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-fluoropyrrolidin-1-yl)ethanone (CID 138686482) 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-fluoropyrrolidin-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-fluoropyrrolidin-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-fluoropyrrolidin-1-yl)ethanone is Cc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCC(F)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-fluoropyrrolidin-1-yl)ethanone?
The InChIKey is YNVQQUMWKPKRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN8O/c1-17(2)25-26(21-14-37-28(30-16-31-37)19(4)18(21)3)32-22-5-6-23(33-27(22)25)35-9-11-36(12-10-35)24(38)15-34-8-7-20(29)13-34/h5-6,14,16-17,20,32H,7-13,15H2,1-4H3.
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-(3-fluoropyrrolidin-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-fluoropyrrolidin-1-yl)ethanone has a molecular weight of 518.64 g/mol, XLogP of 3.71, 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-(3-fluoropyrrolidin-1-yl)ethanone is sourced from PubChem (CID 138686482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).