4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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 129269528

IUPAC4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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
SMILESO=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)CCC(F)(F)F)cccn3n2)cn1)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C30H39F3N10O3/c31-30(32,33)8-5-26(44)43-23-3-4-24(43)19-40(18-23)25-2-1-9-42-28(25)36-29(37-42)35-21-16-34-41(17-21)20-27(45)39-12-10-38(11-13-39)22-6-14-46-15-7-22/h1-2,9,16-17,22-24H,3-8,10-15,18-20H2,(H,35,37)
InChIKeyZOLLUAOIFUXRHD-UHFFFAOYSA-N
MW644.70 g/mol
LogP2.51
Rot. Bonds8

About 4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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-(oxan-4-yl)piperazin-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 129269528) 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-(oxan-4-yl)piperazin-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-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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 CID129269528
Molecular FormulaC30H39F3N10O3
Molecular Weight644.70 g/mol
Exact Mass644.32
IUPAC Name4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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
SMILESO=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)CCC(F)(F)F)cccn3n2)cn1)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C30H39F3N10O3/c31-30(32,33)8-5-26(44)43-23-3-4-24(43)19-40(18-23)25-2-1-9-42-28(25)36-29(37-42)35-21-16-34-41(17-21)20-27(45)39-12-10-38(11-13-39)22-6-14-46-15-7-22/h1-2,9,16-17,22-24H,3-8,10-15,18-20H2,(H,35,37)
InChIKeyZOLLUAOIFUXRHD-UHFFFAOYSA-N
XLogP2.51
TPSA116.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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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Related Compounds

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US10336761, Example 33
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US10189836, Example 2
CID 129246860
US10189836, Example 62
CID 129246862
US10189836, Example 13
CID 129247169
US10189836, Example 97
CID 129269431
US10189836, Example 103
CID 129269442
US10189836, Example 105
CID 129269443
US10189836, Example 197
CID 129269465
US10189836, Example 59
CID 129269536
US10189836, Example 60
CID 129269541

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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-(oxan-4-yl)piperazin-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 129269528) is 4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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-(oxan-4-yl)piperazin-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-(oxan-4-yl)piperazin-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 O=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)CCC(F)(F)F)cccn3n2)cn1)N1CCN(C2CCOCC2)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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 ZOLLUAOIFUXRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N10O3/c31-30(32,33)8-5-26(44)43-23-3-4-24(43)19-40(18-23)25-2-1-9-42-28(25)36-29(37-42)35-21-16-34-41(17-21)20-27(45)39-12-10-38(11-13-39)22-6-14-46-15-7-22/h1-2,9,16-17,22-24H,3-8,10-15,18-20H2,(H,35,37).
What are the key properties of 4,4,4-trifluoro-1-[3-[2-[[1-[2-[4-(oxan-4-yl)piperazin-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-(oxan-4-yl)piperazin-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, 8 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-(oxan-4-yl)piperazin-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 129269528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).