3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C25H32F3N11O2 — CID 129270200

IUPAC3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)NCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C25H32F3N11O2/c1-34-7-9-35(10-8-34)21(40)15-37-12-17(11-30-37)31-23-32-22-20(3-2-6-38(22)33-23)36-13-18-4-5-19(14-36)39(18)24(41)29-16-25(26,27)28/h2-3,6,11-12,18-19H,4-5,7-10,13-16H2,1H3,(H,29,41)(H,31,33)
InChIKeyMSBNMONRDBTQAH-UHFFFAOYSA-N
MW575.60 g/mol
LogP1.37
Rot. Bonds6

About 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 129270200) has the molecular formula C25H32F3N11O2 and a molecular weight of 575.60 g/mol. Its IUPAC name is 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
PubChem CID129270200
Molecular FormulaC25H32F3N11O2
Molecular Weight575.60 g/mol
Exact Mass575.27
IUPAC Name3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)NCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C25H32F3N11O2/c1-34-7-9-35(10-8-34)21(40)15-37-12-17(11-30-37)31-23-32-22-20(3-2-6-38(22)33-23)36-13-18-4-5-19(14-36)39(18)24(41)29-16-25(26,27)28/h2-3,6,11-12,18-19H,4-5,7-10,13-16H2,1H3,(H,29,41)(H,31,33)
InChIKeyMSBNMONRDBTQAH-UHFFFAOYSA-N
XLogP1.37
TPSA119.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.60
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 129270200) is 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)NCC(F)(F)F)cccn4n3)cn2)CC1.
What is the InChIKey of 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is MSBNMONRDBTQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N11O2/c1-34-7-9-35(10-8-34)21(40)15-37-12-17(11-30-37)31-23-32-22-20(3-2-6-38(22)33-23)36-13-18-4-5-19(14-36)39(18)24(41)29-16-25(26,27)28/h2-3,6,11-12,18-19H,4-5,7-10,13-16H2,1H3,(H,29,41)(H,31,33).
What are the key properties of 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 575.60 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 129270200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).