4,4,4-trifluoro-1-[3-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one

C27H35F3N10O2 — CID 129269442

IUPAC4,4,4-trifluoro-1-[3-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one
SMILESCC(C(=O)N1CCN(C)CC1)n1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)CCC(F)(F)F)cccn3n2)cn1
InChIInChI=1S/C27H35F3N10O2/c1-18(25(42)36-12-10-35(2)11-13-36)39-15-19(14-31-39)32-26-33-24-22(4-3-9-38(24)34-26)37-16-20-5-6-21(17-37)40(20)23(41)7-8-27(28,29)30/h3-4,9,14-15,18,20-21H,5-8,10-13,16-17H2,1-2H3,(H,32,34)
InChIKeyUOSWGDRDYBWSAL-UHFFFAOYSA-N
MW588.64 g/mol
LogP2.53
Rot. Bonds7

About 4,4,4-trifluoro-1-[3-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one

4,4,4-trifluoro-1-[3-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one (PubChem CID 129269442) has the molecular formula C27H35F3N10O2 and a molecular weight of 588.64 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one
PubChem CID129269442
Molecular FormulaC27H35F3N10O2
Molecular Weight588.64 g/mol
Exact Mass588.29
IUPAC Name4,4,4-trifluoro-1-[3-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one
SMILESCC(C(=O)N1CCN(C)CC1)n1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)CCC(F)(F)F)cccn3n2)cn1
InChIInChI=1S/C27H35F3N10O2/c1-18(25(42)36-12-10-35(2)11-13-36)39-15-19(14-31-39)32-26-33-24-22(4-3-9-38(24)34-26)37-16-20-5-6-21(17-37)40(20)23(41)7-8-27(28,29)30/h3-4,9,14-15,18,20-21H,5-8,10-13,16-17H2,1-2H3,(H,32,34)
InChIKeyUOSWGDRDYBWSAL-UHFFFAOYSA-N
XLogP2.53
TPSA107.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.64
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4,4,4-trifluoro-1-[3-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[3-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one (CID 129269442) is 4,4,4-trifluoro-1-[3-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[3-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one is CC(C(=O)N1CCN(C)CC1)n1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)CCC(F)(F)F)cccn3n2)cn1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one?
The InChIKey is UOSWGDRDYBWSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N10O2/c1-18(25(42)36-12-10-35(2)11-13-36)39-15-19(14-31-39)32-26-33-24-22(4-3-9-38(24)34-26)37-16-20-5-6-21(17-37)40(20)23(41)7-8-27(28,29)30/h3-4,9,14-15,18,20-21H,5-8,10-13,16-17H2,1-2H3,(H,32,34).
What are the key properties of 4,4,4-trifluoro-1-[3-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one?
4,4,4-trifluoro-1-[3-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one has a molecular weight of 588.64 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[3-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one is sourced from PubChem (CID 129269442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).