4,4,4-trifluoro-1-[3-[2-[[1-[2-oxo-2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)piperazin-1-yl]ethyl]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

C32H39F3N12O2 — CID 140929210

IUPAC4,4,4-trifluoro-1-[3-[2-[[1-[2-oxo-2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)piperazin-1-yl]ethyl]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(C2CCn3nccc3C2)CC1
InChIInChI=1S/C32H39F3N12O2/c33-32(34,35)8-5-28(48)47-25-3-4-26(47)20-43(19-25)27-2-1-10-46-30(27)39-31(40-46)38-22-17-37-44(18-22)21-29(49)42-14-12-41(13-15-42)23-7-11-45-24(16-23)6-9-36-45/h1-2,6,9-10,17-18,23,25-26H,3-5,7-8,11-16,19-21H2,(H,38,40)
InChIKeyLMNKJKBWDKPURN-UHFFFAOYSA-N
MW680.74 g/mol
LogP2.55
Rot. Bonds8

About 4,4,4-trifluoro-1-[3-[2-[[1-[2-oxo-2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)piperazin-1-yl]ethyl]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-oxo-2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)piperazin-1-yl]ethyl]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 140929210) has the molecular formula C32H39F3N12O2 and a molecular weight of 680.74 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-[2-[[1-[2-oxo-2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)piperazin-1-yl]ethyl]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-oxo-2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)piperazin-1-yl]ethyl]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 CID140929210
Molecular FormulaC32H39F3N12O2
Molecular Weight680.74 g/mol
Exact Mass680.33
IUPAC Name4,4,4-trifluoro-1-[3-[2-[[1-[2-oxo-2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)piperazin-1-yl]ethyl]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(C2CCn3nccc3C2)CC1
InChIInChI=1S/C32H39F3N12O2/c33-32(34,35)8-5-28(48)47-25-3-4-26(47)20-43(19-25)27-2-1-10-46-30(27)39-31(40-46)38-22-17-37-44(18-22)21-29(49)42-14-12-41(13-15-42)23-7-11-45-24(16-23)6-9-36-45/h1-2,6,9-10,17-18,23,25-26H,3-5,7-8,11-16,19-21H2,(H,38,40)
InChIKeyLMNKJKBWDKPURN-UHFFFAOYSA-N
XLogP2.55
TPSA124.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.74
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4,4,4-trifluoro-1-[3-[2-[[1-[2-oxo-2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)piperazin-1-yl]ethyl]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

US10336761, Example 319
CID 126484293
US10336761, Example 316
CID 126484274
US10336761, Example 320
CID 126484419
US10336761, Example 313
CID 126484450
US10336761, Example 33
CID 126499650
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 159
CID 129269445

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-[2-[[1-[2-oxo-2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)piperazin-1-yl]ethyl]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-oxo-2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)piperazin-1-yl]ethyl]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 140929210) is 4,4,4-trifluoro-1-[3-[2-[[1-[2-oxo-2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)piperazin-1-yl]ethyl]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-oxo-2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)piperazin-1-yl]ethyl]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-oxo-2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)piperazin-1-yl]ethyl]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(C2CCn3nccc3C2)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-[2-[[1-[2-oxo-2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)piperazin-1-yl]ethyl]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 LMNKJKBWDKPURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N12O2/c33-32(34,35)8-5-28(48)47-25-3-4-26(47)20-43(19-25)27-2-1-10-46-30(27)39-31(40-46)38-22-17-37-44(18-22)21-29(49)42-14-12-41(13-15-42)23-7-11-45-24(16-23)6-9-36-45/h1-2,6,9-10,17-18,23,25-26H,3-5,7-8,11-16,19-21H2,(H,38,40).
What are the key properties of 4,4,4-trifluoro-1-[3-[2-[[1-[2-oxo-2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)piperazin-1-yl]ethyl]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-oxo-2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)piperazin-1-yl]ethyl]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 680.74 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[3-[2-[[1-[2-oxo-2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)piperazin-1-yl]ethyl]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 140929210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).