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

C28H37F3N10O2 — CID 129269443

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]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one
SMILESCC(C(=O)N1CCN(C)CC1)n1cc(Nc2nc3c(N4CC5CCCC(C4)N5C(=O)CCC(F)(F)F)cccn3n2)cn1
InChIInChI=1S/C28H37F3N10O2/c1-19(26(43)37-13-11-36(2)12-14-37)40-16-20(15-32-40)33-27-34-25-23(7-4-10-39(25)35-27)38-17-21-5-3-6-22(18-38)41(21)24(42)8-9-28(29,30)31/h4,7,10,15-16,19,21-22H,3,5-6,8-9,11-14,17-18H2,1-2H3,(H,33,35)
InChIKeyDUTMDDBSQIYOQI-UHFFFAOYSA-N
MW602.67 g/mol
LogP2.92
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]-3,9-diazabicyclo[3.3.1]nonan-9-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]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one (PubChem CID 129269443) has the molecular formula C28H37F3N10O2 and a molecular weight of 602.67 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]-3,9-diazabicyclo[3.3.1]nonan-9-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]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one
PubChem CID129269443
Molecular FormulaC28H37F3N10O2
Molecular Weight602.67 g/mol
Exact Mass602.31
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]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one
SMILESCC(C(=O)N1CCN(C)CC1)n1cc(Nc2nc3c(N4CC5CCCC(C4)N5C(=O)CCC(F)(F)F)cccn3n2)cn1
InChIInChI=1S/C28H37F3N10O2/c1-19(26(43)37-13-11-36(2)12-14-37)40-16-20(15-32-40)33-27-34-25-23(7-4-10-39(25)35-27)38-17-21-5-3-6-22(18-38)41(21)24(42)8-9-28(29,30)31/h4,7,10,15-16,19,21-22H,3,5-6,8-9,11-14,17-18H2,1-2H3,(H,33,35)
InChIKeyDUTMDDBSQIYOQI-UHFFFAOYSA-N
XLogP2.92
TPSA107.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.67
LogP ≤ 52.92
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]-3,9-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-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]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-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]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 129269443) 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]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]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-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]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 CC(C(=O)N1CCN(C)CC1)n1cc(Nc2nc3c(N4CC5CCCC(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]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one?
The InChIKey is DUTMDDBSQIYOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N10O2/c1-19(26(43)37-13-11-36(2)12-14-37)40-16-20(15-32-40)33-27-34-25-23(7-4-10-39(25)35-27)38-17-21-5-3-6-22(18-38)41(21)24(42)8-9-28(29,30)31/h4,7,10,15-16,19,21-22H,3,5-6,8-9,11-14,17-18H2,1-2H3,(H,33,35).
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]-3,9-diazabicyclo[3.3.1]nonan-9-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]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one has a molecular weight of 602.67 g/mol, XLogP of 2.92, 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]-3,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one is sourced from PubChem (CID 129269443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).