2-[4-[[8-[8-(3,3-difluorocyclopentanecarbonyl)-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

C28H36F2N10O2 — CID 129269535

IUPAC2-[4-[[8-[8-(3,3-difluorocyclopentanecarbonyl)-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)C5CCC(F)(F)C5)cccn4n3)cn2)CC1
InChIInChI=1S/C28H36F2N10O2/c1-35-9-11-36(12-10-35)24(41)18-38-15-20(14-31-38)32-27-33-25-23(3-2-8-39(25)34-27)37-16-21-4-5-22(17-37)40(21)26(42)19-6-7-28(29,30)13-19/h2-3,8,14-15,19,21-22H,4-7,9-13,16-18H2,1H3,(H,32,34)
InChIKeyHMRSUDUYEZVBSR-UHFFFAOYSA-N
MW582.66 g/mol
LogP2.06
Rot. Bonds6

About 2-[4-[[8-[8-(3,3-difluorocyclopentanecarbonyl)-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-(3,3-difluorocyclopentanecarbonyl)-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 129269535) has the molecular formula C28H36F2N10O2 and a molecular weight of 582.66 g/mol. Its IUPAC name is 2-[4-[[8-[8-(3,3-difluorocyclopentanecarbonyl)-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-(3,3-difluorocyclopentanecarbonyl)-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 CID129269535
Molecular FormulaC28H36F2N10O2
Molecular Weight582.66 g/mol
Exact Mass582.30
IUPAC Name2-[4-[[8-[8-(3,3-difluorocyclopentanecarbonyl)-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)C5CCC(F)(F)C5)cccn4n3)cn2)CC1
InChIInChI=1S/C28H36F2N10O2/c1-35-9-11-36(12-10-35)24(41)18-38-15-20(14-31-38)32-27-33-25-23(3-2-8-39(25)34-27)37-16-21-4-5-22(17-37)40(21)26(42)19-6-7-28(29,30)13-19/h2-3,8,14-15,19,21-22H,4-7,9-13,16-18H2,1H3,(H,32,34)
InChIKeyHMRSUDUYEZVBSR-UHFFFAOYSA-N
XLogP2.06
TPSA107.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.66
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[8-[8-(3,3-difluorocyclopentanecarbonyl)-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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[8-(3,3-difluorocyclopentanecarbonyl)-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-(3,3-difluorocyclopentanecarbonyl)-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 129269535) is 2-[4-[[8-[8-(3,3-difluorocyclopentanecarbonyl)-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-(3,3-difluorocyclopentanecarbonyl)-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-(3,3-difluorocyclopentanecarbonyl)-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)C5CCC(F)(F)C5)cccn4n3)cn2)CC1.
What is the InChIKey of 2-[4-[[8-[8-(3,3-difluorocyclopentanecarbonyl)-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 HMRSUDUYEZVBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N10O2/c1-35-9-11-36(12-10-35)24(41)18-38-15-20(14-31-38)32-27-33-25-23(3-2-8-39(25)34-27)37-16-21-4-5-22(17-37)40(21)26(42)19-6-7-28(29,30)13-19/h2-3,8,14-15,19,21-22H,4-7,9-13,16-18H2,1H3,(H,32,34).
What are the key properties of 2-[4-[[8-[8-(3,3-difluorocyclopentanecarbonyl)-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-(3,3-difluorocyclopentanecarbonyl)-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 582.66 g/mol, XLogP of 2.06, 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-(3,3-difluorocyclopentanecarbonyl)-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 129269535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).