4,4,4-trifluoro-3-methyl-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

C27H35F3N10O2 — CID 129270093

IUPAC4,4,4-trifluoro-3-methyl-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
SMILESCC(CC(=O)N1C2CCC1CN(c1cccn3nc(Nc4cnn(CC(=O)N5CCN(C)CC5)c4)nc13)C2)C(F)(F)F
InChIInChI=1S/C27H35F3N10O2/c1-18(27(28,29)30)12-23(41)40-20-5-6-21(40)16-37(15-20)22-4-3-7-39-25(22)33-26(34-39)32-19-13-31-38(14-19)17-24(42)36-10-8-35(2)9-11-36/h3-4,7,13-14,18,20-21H,5-6,8-12,15-17H2,1-2H3,(H,32,34)
InChIKeyWUSRFJNKMFGUKL-UHFFFAOYSA-N
MW588.64 g/mol
LogP2.21
Rot. Bonds7

About 4,4,4-trifluoro-3-methyl-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-methyl-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 129270093) has the molecular formula C27H35F3N10O2 and a molecular weight of 588.64 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methyl-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-methyl-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 CID129270093
Molecular FormulaC27H35F3N10O2
Molecular Weight588.64 g/mol
Exact Mass588.29
IUPAC Name4,4,4-trifluoro-3-methyl-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
SMILESCC(CC(=O)N1C2CCC1CN(c1cccn3nc(Nc4cnn(CC(=O)N5CCN(C)CC5)c4)nc13)C2)C(F)(F)F
InChIInChI=1S/C27H35F3N10O2/c1-18(27(28,29)30)12-23(41)40-20-5-6-21(40)16-37(15-20)22-4-3-7-39-25(22)33-26(34-39)32-19-13-31-38(14-19)17-24(42)36-10-8-35(2)9-11-36/h3-4,7,13-14,18,20-21H,5-6,8-12,15-17H2,1-2H3,(H,32,34)
InChIKeyWUSRFJNKMFGUKL-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4,4,4-trifluoro-3-methyl-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-methyl-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-methyl-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 129270093) is 4,4,4-trifluoro-3-methyl-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-methyl-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-methyl-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 CC(CC(=O)N1C2CCC1CN(c1cccn3nc(Nc4cnn(CC(=O)N5CCN(C)CC5)c4)nc13)C2)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methyl-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 WUSRFJNKMFGUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N10O2/c1-18(27(28,29)30)12-23(41)40-20-5-6-21(40)16-37(15-20)22-4-3-7-39-25(22)33-26(34-39)32-19-13-31-38(14-19)17-24(42)36-10-8-35(2)9-11-36/h3-4,7,13-14,18,20-21H,5-6,8-12,15-17H2,1-2H3,(H,32,34).
What are the key properties of 4,4,4-trifluoro-3-methyl-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-methyl-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 588.64 g/mol, XLogP of 2.21, 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-3-methyl-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 129270093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).