2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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

C29H38F2N10O2 — CID 129269789

IUPAC2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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)CC5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H38F2N10O2/c1-36-11-13-37(14-12-36)25(42)19-39-16-21(15-32-39)33-28-34-26-24(3-2-10-40(26)35-28)38-17-22-4-5-23(18-38)41(22)27(43)20-6-8-29(30,31)9-7-20/h2-3,10,15-16,20,22-23H,4-9,11-14,17-19H2,1H3,(H,33,35)
InChIKeyOCAZURDQENPFGF-UHFFFAOYSA-N
MW596.69 g/mol
LogP2.45
Rot. Bonds6

About 2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(4,4-difluorocyclohexanecarbonyl)-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 129269789) has the molecular formula C29H38F2N10O2 and a molecular weight of 596.69 g/mol. Its IUPAC name is 2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(4,4-difluorocyclohexanecarbonyl)-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 CID129269789
Molecular FormulaC29H38F2N10O2
Molecular Weight596.69 g/mol
Exact Mass596.31
IUPAC Name2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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)CC5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H38F2N10O2/c1-36-11-13-37(14-12-36)25(42)19-39-16-21(15-32-39)33-28-34-26-24(3-2-10-40(26)35-28)38-17-22-4-5-23(18-38)41(22)27(43)20-6-8-29(30,31)9-7-20/h2-3,10,15-16,20,22-23H,4-9,11-14,17-19H2,1H3,(H,33,35)
InChIKeyOCAZURDQENPFGF-UHFFFAOYSA-N
XLogP2.45
TPSA107.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.69
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(4,4-difluorocyclohexanecarbonyl)-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-(4,4-difluorocyclohexanecarbonyl)-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 129269789) is 2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(4,4-difluorocyclohexanecarbonyl)-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-(4,4-difluorocyclohexanecarbonyl)-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)CC5)cccn4n3)cn2)CC1.
What is the InChIKey of 2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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 OCAZURDQENPFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N10O2/c1-36-11-13-37(14-12-36)25(42)19-39-16-21(15-32-39)33-28-34-26-24(3-2-10-40(26)35-28)38-17-22-4-5-23(18-38)41(22)27(43)20-6-8-29(30,31)9-7-20/h2-3,10,15-16,20,22-23H,4-9,11-14,17-19H2,1H3,(H,33,35).
What are the key properties of 2-[4-[[8-[8-(4,4-difluorocyclohexanecarbonyl)-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-(4,4-difluorocyclohexanecarbonyl)-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 596.69 g/mol, XLogP of 2.45, 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-(4,4-difluorocyclohexanecarbonyl)-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 129269789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).