4,4,4-trifluoro-3-hydroxy-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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

C26H33F3N10O3 — CID 135356669

IUPAC4,4,4-trifluoro-3-hydroxy-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CC(O)C(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C26H33F3N10O3/c1-34-7-9-35(10-8-34)23(42)16-37-13-17(12-30-37)31-25-32-24-20(3-2-6-38(24)33-25)36-14-18-4-5-19(15-36)39(18)22(41)11-21(40)26(27,28)29/h2-3,6,12-13,18-19,21,40H,4-5,7-11,14-16H2,1H3,(H,31,33)
InChIKeySZWHDEFQDMBKOG-UHFFFAOYSA-N
MW590.61 g/mol
LogP0.94
Rot. Bonds7

About 4,4,4-trifluoro-3-hydroxy-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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-3-hydroxy-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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 135356669) has the molecular formula C26H33F3N10O3 and a molecular weight of 590.61 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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-3-hydroxy-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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 CID135356669
Molecular FormulaC26H33F3N10O3
Molecular Weight590.61 g/mol
Exact Mass590.27
IUPAC Name4,4,4-trifluoro-3-hydroxy-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CC(O)C(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C26H33F3N10O3/c1-34-7-9-35(10-8-34)23(42)16-37-13-17(12-30-37)31-25-32-24-20(3-2-6-38(24)33-25)36-14-18-4-5-19(15-36)39(18)22(41)11-21(40)26(27,28)29/h2-3,6,12-13,18-19,21,40H,4-5,7-11,14-16H2,1H3,(H,31,33)
InChIKeySZWHDEFQDMBKOG-UHFFFAOYSA-N
XLogP0.94
TPSA127.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4,4,4-trifluoro-3-hydroxy-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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-3-hydroxy-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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-3-hydroxy-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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 135356669) is 4,4,4-trifluoro-3-hydroxy-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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-3-hydroxy-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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-3-hydroxy-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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 CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CC(O)C(F)(F)F)cccn4n3)cn2)CC1.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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 SZWHDEFQDMBKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N10O3/c1-34-7-9-35(10-8-34)23(42)16-37-13-17(12-30-37)31-25-32-24-20(3-2-6-38(24)33-25)36-14-18-4-5-19(15-36)39(18)22(41)11-21(40)26(27,28)29/h2-3,6,12-13,18-19,21,40H,4-5,7-11,14-16H2,1H3,(H,31,33).
What are the key properties of 4,4,4-trifluoro-3-hydroxy-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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-3-hydroxy-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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 590.61 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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 135356669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).