4,4,4-trifluoro-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]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one

C27H35F3N10O2 — CID 129269995

IUPAC4,4,4-trifluoro-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]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCCC(C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C27H35F3N10O2/c1-35-10-12-36(13-11-35)24(42)18-38-15-19(14-31-38)32-26-33-25-22(6-3-9-39(25)34-26)37-16-20-4-2-5-21(17-37)40(20)23(41)7-8-27(28,29)30/h3,6,9,14-15,20-21H,2,4-5,7-8,10-13,16-18H2,1H3,(H,32,34)
InChIKeyPXMLCXAQPIOAQK-UHFFFAOYSA-N
MW588.64 g/mol
LogP2.36
Rot. Bonds7

About 4,4,4-trifluoro-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]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one

4,4,4-trifluoro-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]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one (PubChem CID 129269995) 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-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-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]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one
PubChem CID129269995
Molecular FormulaC27H35F3N10O2
Molecular Weight588.64 g/mol
Exact Mass588.29
IUPAC Name4,4,4-trifluoro-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]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCCC(C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C27H35F3N10O2/c1-35-10-12-36(13-11-35)24(42)18-38-15-19(14-31-38)32-26-33-25-22(6-3-9-39(25)34-26)37-16-20-4-2-5-21(17-37)40(20)23(41)7-8-27(28,29)30/h3,6,9,14-15,20-21H,2,4-5,7-8,10-13,16-18H2,1H3,(H,32,34)
InChIKeyPXMLCXAQPIOAQK-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4,4,4-trifluoro-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]-3,9-diazabicyclo[3.3.1]nonan-9-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-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-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]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one (CID 129269995) is 4,4,4-trifluoro-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]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-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]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-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]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCCC(C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1.
What is the InChIKey of 4,4,4-trifluoro-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]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one?
The InChIKey is PXMLCXAQPIOAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N10O2/c1-35-10-12-36(13-11-35)24(42)18-38-15-19(14-31-38)32-26-33-25-22(6-3-9-39(25)34-26)37-16-20-4-2-5-21(17-37)40(20)23(41)7-8-27(28,29)30/h3,6,9,14-15,20-21H,2,4-5,7-8,10-13,16-18H2,1H3,(H,32,34).
What are the key properties of 4,4,4-trifluoro-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]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one?
4,4,4-trifluoro-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]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one has a molecular weight of 588.64 g/mol, XLogP of 2.36, 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-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one is sourced from PubChem (CID 129269995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).