2-[4-[[8-[8-(6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C29H36F2N10O2 — CID 129269549

IUPAC2-[4-[[8-[8-(6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CC6C(C5)C6(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C29H36F2N10O2/c1-36-7-9-37(10-8-36)25(42)17-39-14-19(13-32-39)33-28-34-26-24(3-2-6-40(26)35-28)38-15-20-4-5-21(16-38)41(20)27(43)18-11-22-23(12-18)29(22,30)31/h2-3,6,13-14,18,20-23H,4-5,7-12,15-17H2,1H3,(H,33,35)
InChIKeyYTSJKOQEAZQKOR-UHFFFAOYSA-N
MW594.67 g/mol
LogP1.91
Rot. Bonds6

About 2-[4-[[8-[8-(6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[[8-[8-(6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 129269549) has the molecular formula C29H36F2N10O2 and a molecular weight of 594.67 g/mol. Its IUPAC name is 2-[4-[[8-[8-(6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[8-[8-(6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID129269549
Molecular FormulaC29H36F2N10O2
Molecular Weight594.67 g/mol
Exact Mass594.30
IUPAC Name2-[4-[[8-[8-(6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CC6C(C5)C6(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C29H36F2N10O2/c1-36-7-9-37(10-8-36)25(42)17-39-14-19(13-32-39)33-28-34-26-24(3-2-6-40(26)35-28)38-15-20-4-5-21(16-38)41(20)27(43)18-11-22-23(12-18)29(22,30)31/h2-3,6,13-14,18,20-23H,4-5,7-12,15-17H2,1H3,(H,33,35)
InChIKeyYTSJKOQEAZQKOR-UHFFFAOYSA-N
XLogP1.91
TPSA107.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[8-[8-(6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[8-(6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[[8-[8-(6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 129269549) is 2-[4-[[8-[8-(6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[[8-[8-(6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[[8-[8-(6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CC6C(C5)C6(F)F)cccn4n3)cn2)CC1.
What is the InChIKey of 2-[4-[[8-[8-(6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is YTSJKOQEAZQKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N10O2/c1-36-7-9-37(10-8-36)25(42)17-39-14-19(13-32-39)33-28-34-26-24(3-2-6-40(26)35-28)38-15-20-4-5-21(16-38)41(20)27(43)18-11-22-23(12-18)29(22,30)31/h2-3,6,13-14,18,20-23H,4-5,7-12,15-17H2,1H3,(H,33,35).
What are the key properties of 2-[4-[[8-[8-(6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[[8-[8-(6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 594.67 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[8-(6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 129269549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).