4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-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

C30H39F3N10O3 — CID 129270028

About 4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-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-1-[3-[2-[[1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-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 129270028) has the molecular formula C30H39F3N10O3 and a molecular weight of 644.70 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-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 Name: 4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-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: 129270028
• Molecular Formula: C30H39F3N10O3
• Molecular Weight: 644.70 g/mol
• Exact Mass: 644.32
• IUPAC Name: 4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-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
• SMILES: CN(C1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1)C1COC1
• InChI: InChI=1S/C30H39F3N10O3/c1-38(24-18-46-19-24)21-7-11-39(12-8-21)27(45)17-41-14-20(13-34-41)35-29-36-28-25(3-2-10-42(28)37-29)40-15-22-4-5-23(16-40)43(22)26(44)6-9-30(31,32)33/h2-3,10,13-14,21-24H,4-9,11-12,15-19H2,1H3,(H,35,37)
• InChIKey: JVKYCMWBZJYHKY-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 116.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.70
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-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-1-[3-[2-[[1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-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 129270028) is 4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-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-1-[3-[2-[[1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-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-1-[3-[2-[[1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-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 CN(C1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1)C1COC1.

What is the InChIKey of 4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-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 JVKYCMWBZJYHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N10O3/c1-38(24-18-46-19-24)21-7-11-39(12-8-21)27(45)17-41-14-20(13-34-41)35-29-36-28-25(3-2-10-42(28)37-29)40-15-22-4-5-23(16-40)43(22)26(44)6-9-30(31,32)33/h2-3,10,13-14,21-24H,4-9,11-12,15-19H2,1H3,(H,35,37).

What are the key properties of 4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-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-1-[3-[2-[[1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-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 644.70 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-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 129270028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).