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]-2-(2,2,3,3-tetrafluorocyclobutyl)ethanone

C28H34F4N10O2 — CID 129269556

IUPAC1-[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]-2-(2,2,3,3-tetrafluorocyclobutyl)ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CC5CC(F)(F)C5(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C28H34F4N10O2/c1-37-7-9-38(10-8-37)24(44)17-40-14-19(13-33-40)34-26-35-25-22(3-2-6-41(25)36-26)39-15-20-4-5-21(16-39)42(20)23(43)11-18-12-27(29,30)28(18,31)32/h2-3,6,13-14,18,20-21H,4-5,7-12,15-17H2,1H3,(H,34,36)
InChIKeySJNNLNVSVMKLAL-UHFFFAOYSA-N
MW618.64 g/mol
LogP2.30
Rot. Bonds7

About 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]-2-(2,2,3,3-tetrafluorocyclobutyl)ethanone

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]-2-(2,2,3,3-tetrafluorocyclobutyl)ethanone (PubChem CID 129269556) has the molecular formula C28H34F4N10O2 and a molecular weight of 618.64 g/mol. Its IUPAC name is 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]-2-(2,2,3,3-tetrafluorocyclobutyl)ethanone.

Molecular Properties

Compound Name1-[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]-2-(2,2,3,3-tetrafluorocyclobutyl)ethanone
PubChem CID129269556
Molecular FormulaC28H34F4N10O2
Molecular Weight618.64 g/mol
Exact Mass618.28
IUPAC Name1-[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]-2-(2,2,3,3-tetrafluorocyclobutyl)ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CC5CC(F)(F)C5(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C28H34F4N10O2/c1-37-7-9-38(10-8-37)24(44)17-40-14-19(13-33-40)34-26-35-25-22(3-2-6-41(25)36-26)39-15-20-4-5-21(16-39)42(20)23(43)11-18-12-27(29,30)28(18,31)32/h2-3,6,13-14,18,20-21H,4-5,7-12,15-17H2,1H3,(H,34,36)
InChIKeySJNNLNVSVMKLAL-UHFFFAOYSA-N
XLogP2.30
TPSA107.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.64
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 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]-2-(2,2,3,3-tetrafluorocyclobutyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2-(2,2,3,3-tetrafluorocyclobutyl)ethanone?
The IUPAC name of 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]-2-(2,2,3,3-tetrafluorocyclobutyl)ethanone (CID 129269556) is 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]-2-(2,2,3,3-tetrafluorocyclobutyl)ethanone.
What is the SMILES notation for 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]-2-(2,2,3,3-tetrafluorocyclobutyl)ethanone?
The canonical SMILES for 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]-2-(2,2,3,3-tetrafluorocyclobutyl)ethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CC5CC(F)(F)C5(F)F)cccn4n3)cn2)CC1.
What is the InChIKey of 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]-2-(2,2,3,3-tetrafluorocyclobutyl)ethanone?
The InChIKey is SJNNLNVSVMKLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F4N10O2/c1-37-7-9-38(10-8-37)24(44)17-40-14-19(13-33-40)34-26-35-25-22(3-2-6-41(25)36-26)39-15-20-4-5-21(16-39)42(20)23(43)11-18-12-27(29,30)28(18,31)32/h2-3,6,13-14,18,20-21H,4-5,7-12,15-17H2,1H3,(H,34,36).
What are the key properties of 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]-2-(2,2,3,3-tetrafluorocyclobutyl)ethanone?
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]-2-(2,2,3,3-tetrafluorocyclobutyl)ethanone has a molecular weight of 618.64 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-(2,2,3,3-tetrafluorocyclobutyl)ethanone is sourced from PubChem (CID 129269556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).