1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)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]-4,4,4-trifluorobutan-1-one

C32H39F3N12O2 — CID 129269882

IUPAC1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)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]-4,4,4-trifluorobutan-1-one
SMILESO=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)CCC(F)(F)F)cccn3n2)cn1)N1CCC(N2CCn3nccc3C2)CC1
InChIInChI=1S/C32H39F3N12O2/c33-32(34,35)9-5-28(48)47-25-3-4-26(47)20-43(19-25)27-2-1-11-46-30(27)39-31(40-46)38-22-16-37-44(17-22)21-29(49)41-12-7-23(8-13-41)42-14-15-45-24(18-42)6-10-36-45/h1-2,6,10-11,16-17,23,25-26H,3-5,7-9,12-15,18-21H2,(H,38,40)
InChIKeyFYNAKTOKEPLYPX-UHFFFAOYSA-N
MW680.74 g/mol
LogP2.89
Rot. Bonds8

About 1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)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]-4,4,4-trifluorobutan-1-one

1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)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]-4,4,4-trifluorobutan-1-one (PubChem CID 129269882) has the molecular formula C32H39F3N12O2 and a molecular weight of 680.74 g/mol. Its IUPAC name is 1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)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]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)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]-4,4,4-trifluorobutan-1-one
PubChem CID129269882
Molecular FormulaC32H39F3N12O2
Molecular Weight680.74 g/mol
Exact Mass680.33
IUPAC Name1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)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]-4,4,4-trifluorobutan-1-one
SMILESO=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)CCC(F)(F)F)cccn3n2)cn1)N1CCC(N2CCn3nccc3C2)CC1
InChIInChI=1S/C32H39F3N12O2/c33-32(34,35)9-5-28(48)47-25-3-4-26(47)20-43(19-25)27-2-1-11-46-30(27)39-31(40-46)38-22-16-37-44(17-22)21-29(49)41-12-7-23(8-13-41)42-14-15-45-24(18-42)6-10-36-45/h1-2,6,10-11,16-17,23,25-26H,3-5,7-9,12-15,18-21H2,(H,38,40)
InChIKeyFYNAKTOKEPLYPX-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)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]-4,4,4-trifluorobutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)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]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)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]-4,4,4-trifluorobutan-1-one (CID 129269882) is 1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)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]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)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]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)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]-4,4,4-trifluorobutan-1-one is O=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)CCC(F)(F)F)cccn3n2)cn1)N1CCC(N2CCn3nccc3C2)CC1.
What is the InChIKey of 1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)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]-4,4,4-trifluorobutan-1-one?
The InChIKey is FYNAKTOKEPLYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N12O2/c33-32(34,35)9-5-28(48)47-25-3-4-26(47)20-43(19-25)27-2-1-11-46-30(27)39-31(40-46)38-22-16-37-44(17-22)21-29(49)41-12-7-23(8-13-41)42-14-15-45-24(18-42)6-10-36-45/h1-2,6,10-11,16-17,23,25-26H,3-5,7-9,12-15,18-21H2,(H,38,40).
What are the key properties of 1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)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]-4,4,4-trifluorobutan-1-one?
1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)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]-4,4,4-trifluorobutan-1-one has a molecular weight of 680.74 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[[1-[2-[4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)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]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 129269882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).