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

C28H36F3N11O2 — CID 129269823

IUPAC1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)N5CCC(C(F)(F)F)C5)cccn4n3)cn2)CC1
InChIInChI=1S/C28H36F3N11O2/c1-36-9-11-37(12-10-36)24(43)18-40-15-20(13-32-40)33-26-34-25-23(3-2-7-41(25)35-26)39-16-21-4-5-22(17-39)42(21)27(44)38-8-6-19(14-38)28(29,30)31/h2-3,7,13,15,19,21-22H,4-6,8-12,14,16-18H2,1H3,(H,33,35)
InChIKeyQMRABLOZFWBLQB-UHFFFAOYSA-N
MW615.67 g/mol
LogP2.10
Rot. Bonds5

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

1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (PubChem CID 129269823) has the molecular formula C28H36F3N11O2 and a molecular weight of 615.67 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
PubChem CID129269823
Molecular FormulaC28H36F3N11O2
Molecular Weight615.67 g/mol
Exact Mass615.30
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)N5CCC(C(F)(F)F)C5)cccn4n3)cn2)CC1
InChIInChI=1S/C28H36F3N11O2/c1-36-9-11-37(12-10-36)24(43)18-40-15-20(13-32-40)33-26-34-25-23(3-2-7-41(25)35-26)39-16-21-4-5-22(17-39)42(21)27(44)38-8-6-19(14-38)28(29,30)31/h2-3,7,13,15,19,21-22H,4-6,8-12,14,16-18H2,1H3,(H,33,35)
InChIKeyQMRABLOZFWBLQB-UHFFFAOYSA-N
XLogP2.10
TPSA110.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.67
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (CID 129269823) is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)N5CCC(C(F)(F)F)C5)cccn4n3)cn2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The InChIKey is QMRABLOZFWBLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N11O2/c1-36-9-11-37(12-10-36)24(43)18-40-15-20(13-32-40)33-26-34-25-23(3-2-7-41(25)35-26)39-16-21-4-5-22(17-39)42(21)27(44)38-8-6-19(14-38)28(29,30)31/h2-3,7,13,15,19,21-22H,4-6,8-12,14,16-18H2,1H3,(H,33,35).
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone has a molecular weight of 615.67 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone is sourced from PubChem (CID 129269823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).