2-(3,3-difluoropyrrolidin-1-yl)-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]ethanone

C28H34F2N8O — CID 138686379

IUPAC2-(3,3-difluoropyrrolidin-1-yl)-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]ethanone
SMILESCc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCC(F)(F)C5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H34F2N8O/c1-17(2)24-25(20-13-38-27(31-16-32-38)19(4)18(20)3)33-21-5-6-22(34-26(21)24)36-9-11-37(12-10-36)23(39)14-35-8-7-28(29,30)15-35/h5-6,13,16-17,33H,7-12,14-15H2,1-4H3
InChIKeyRFMUFQIJWSAWER-UHFFFAOYSA-N
MW536.63 g/mol
LogP4.00
Rot. Bonds5

About 2-(3,3-difluoropyrrolidin-1-yl)-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]ethanone

2-(3,3-difluoropyrrolidin-1-yl)-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]ethanone (PubChem CID 138686379) has the molecular formula C28H34F2N8O and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-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]ethanone.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)-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]ethanone
PubChem CID138686379
Molecular FormulaC28H34F2N8O
Molecular Weight536.63 g/mol
Exact Mass536.28
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)-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]ethanone
SMILESCc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCC(F)(F)C5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H34F2N8O/c1-17(2)24-25(20-13-38-27(31-16-32-38)19(4)18(20)3)33-21-5-6-22(34-26(21)24)36-9-11-37(12-10-36)23(39)14-35-8-7-28(29,30)15-35/h5-6,13,16-17,33H,7-12,14-15H2,1-4H3
InChIKeyRFMUFQIJWSAWER-UHFFFAOYSA-N
XLogP4.00
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3,3-difluoropyrrolidin-1-yl)-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]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-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]ethanone?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-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]ethanone (CID 138686379) is 2-(3,3-difluoropyrrolidin-1-yl)-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]ethanone.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-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]ethanone?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-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]ethanone is Cc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCC(F)(F)C5)CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-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]ethanone?
The InChIKey is RFMUFQIJWSAWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N8O/c1-17(2)24-25(20-13-38-27(31-16-32-38)19(4)18(20)3)33-21-5-6-22(34-26(21)24)36-9-11-37(12-10-36)23(39)14-35-8-7-28(29,30)15-35/h5-6,13,16-17,33H,7-12,14-15H2,1-4H3.
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-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]ethanone?
2-(3,3-difluoropyrrolidin-1-yl)-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]ethanone has a molecular weight of 536.63 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)-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]ethanone is sourced from PubChem (CID 138686379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).