4,4,4-trifluoro-1-[(1R,4R)-5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one

C25H31F3N10O2 — CID 129269831

IUPAC4,4,4-trifluoro-1-[(1R,4R)-5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6C[C@@H]5CN6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C25H31F3N10O2/c1-33-7-9-34(10-8-33)22(40)16-35-13-17(12-29-35)30-24-31-23-20(3-2-6-38(23)32-24)36-14-19-11-18(36)15-37(19)21(39)4-5-25(26,27)28/h2-3,6,12-13,18-19H,4-5,7-11,14-16H2,1H3,(H,30,32)/t18-,19-/m1/s1
InChIKeyXXDCMHRRTBMSSF-RTBURBONSA-N
MW560.59 g/mol
LogP1.58
Rot. Bonds7

About 4,4,4-trifluoro-1-[(1R,4R)-5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one

4,4,4-trifluoro-1-[(1R,4R)-5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one (PubChem CID 129269831) has the molecular formula C25H31F3N10O2 and a molecular weight of 560.59 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(1R,4R)-5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(1R,4R)-5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one
PubChem CID129269831
Molecular FormulaC25H31F3N10O2
Molecular Weight560.59 g/mol
Exact Mass560.26
IUPAC Name4,4,4-trifluoro-1-[(1R,4R)-5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6C[C@@H]5CN6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C25H31F3N10O2/c1-33-7-9-34(10-8-33)22(40)16-35-13-17(12-29-35)30-24-31-23-20(3-2-6-38(23)32-24)36-14-19-11-18(36)15-37(19)21(39)4-5-25(26,27)28/h2-3,6,12-13,18-19H,4-5,7-11,14-16H2,1H3,(H,30,32)/t18-,19-/m1/s1
InChIKeyXXDCMHRRTBMSSF-RTBURBONSA-N
XLogP1.58
TPSA107.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.59
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4,4,4-trifluoro-1-[(1R,4R)-5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(1R,4R)-5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(1R,4R)-5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one (CID 129269831) is 4,4,4-trifluoro-1-[(1R,4R)-5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(1R,4R)-5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(1R,4R)-5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6C[C@@H]5CN6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[(1R,4R)-5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one?
The InChIKey is XXDCMHRRTBMSSF-RTBURBONSA-N. The full InChI is InChI=1S/C25H31F3N10O2/c1-33-7-9-34(10-8-33)22(40)16-35-13-17(12-29-35)30-24-31-23-20(3-2-6-38(23)32-24)36-14-19-11-18(36)15-37(19)21(39)4-5-25(26,27)28/h2-3,6,12-13,18-19H,4-5,7-11,14-16H2,1H3,(H,30,32)/t18-,19-/m1/s1.
What are the key properties of 4,4,4-trifluoro-1-[(1R,4R)-5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one?
4,4,4-trifluoro-1-[(1R,4R)-5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one has a molecular weight of 560.59 g/mol, XLogP of 1.58, 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-[(1R,4R)-5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one is sourced from PubChem (CID 129269831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).