[1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate

C30H28ClF5N6O4 — CID 134496000

IUPAC[1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate
SMILESCC(C)(COc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC(F)F)nc3)nc2)c2c(Cl)cnn2c1)OC(=O)C(F)(F)F
InChIInChI=1S/C30H28ClF5N6O4/c1-29(2,46-27(43)30(34,35)36)16-44-21-8-22(26-23(31)11-39-42(26)15-21)18-4-5-24(37-10-18)40-13-19-7-20(14-40)41(19)12-17-3-6-25(38-9-17)45-28(32)33/h3-6,8-11,15,19-20,28H,7,12-14,16H2,1-2H3
InChIKeyYONUMRHITQIXNE-UHFFFAOYSA-N
MW667.04 g/mol
LogP5.77
Rot. Bonds10

About [1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate

[1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 134496000) has the molecular formula C30H28ClF5N6O4 and a molecular weight of 667.04 g/mol. Its IUPAC name is [1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate
PubChem CID134496000
Molecular FormulaC30H28ClF5N6O4
Molecular Weight667.04 g/mol
Exact Mass666.18
IUPAC Name[1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate
SMILESCC(C)(COc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC(F)F)nc3)nc2)c2c(Cl)cnn2c1)OC(=O)C(F)(F)F
InChIInChI=1S/C30H28ClF5N6O4/c1-29(2,46-27(43)30(34,35)36)16-44-21-8-22(26-23(31)11-39-42(26)15-21)18-4-5-24(37-10-18)40-13-19-7-20(14-40)41(19)12-17-3-6-25(38-9-17)45-28(32)33/h3-6,8-11,15,19-20,28H,7,12-14,16H2,1-2H3
InChIKeyYONUMRHITQIXNE-UHFFFAOYSA-N
XLogP5.77
TPSA94.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.04
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate (CID 134496000) is [1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate is CC(C)(COc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC(F)F)nc3)nc2)c2c(Cl)cnn2c1)OC(=O)C(F)(F)F.
What is the InChIKey of [1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is YONUMRHITQIXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF5N6O4/c1-29(2,46-27(43)30(34,35)36)16-44-21-8-22(26-23(31)11-39-42(26)15-21)18-4-5-24(37-10-18)40-13-19-7-20(14-40)41(19)12-17-3-6-25(38-9-17)45-28(32)33/h3-6,8-11,15,19-20,28H,7,12-14,16H2,1-2H3.
What are the key properties of [1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate?
[1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 667.04 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-chloro-4-[6-[6-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134496000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).