1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-ol;2,2,2-trifluoroacetic acid

C31H33ClF4N6O5 — CID 134496100

IUPAC1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-ol;2,2,2-trifluoroacetic acid
SMILESCCOc1ncc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(Cl)c45)cn2)C3)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32ClFN6O3.C2HF3O2/c1-4-39-28-25(31)7-18(10-33-28)13-36-20-8-21(36)15-35(14-20)26-6-5-19(11-32-26)23-9-22(40-17-29(2,3)38)16-37-27(23)24(30)12-34-37;3-2(4,5)1(6)7/h5-7,9-12,16,20-21,38H,4,8,13-15,17H2,1-3H3;(H,6,7)
InChIKeyMCXKAKKKWCCLEN-UHFFFAOYSA-N
MW681.09 g/mol
LogP5.23
Rot. Bonds9

About 1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-ol;2,2,2-trifluoroacetic acid

1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-ol;2,2,2-trifluoroacetic acid (PubChem CID 134496100) has the molecular formula C31H33ClF4N6O5 and a molecular weight of 681.09 g/mol. Its IUPAC name is 1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-ol;2,2,2-trifluoroacetic acid
PubChem CID134496100
Molecular FormulaC31H33ClF4N6O5
Molecular Weight681.09 g/mol
Exact Mass680.21
IUPAC Name1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-ol;2,2,2-trifluoroacetic acid
SMILESCCOc1ncc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(Cl)c45)cn2)C3)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32ClFN6O3.C2HF3O2/c1-4-39-28-25(31)7-18(10-33-28)13-36-20-8-21(36)15-35(14-20)26-6-5-19(11-32-26)23-9-22(40-17-29(2,3)38)16-37-27(23)24(30)12-34-37;3-2(4,5)1(6)7/h5-7,9-12,16,20-21,38H,4,8,13-15,17H2,1-3H3;(H,6,7)
InChIKeyMCXKAKKKWCCLEN-UHFFFAOYSA-N
XLogP5.23
TPSA125.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.09
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-ol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-ol;2,2,2-trifluoroacetic acid (CID 134496100) is 1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-ol;2,2,2-trifluoroacetic acid is CCOc1ncc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(Cl)c45)cn2)C3)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-ol;2,2,2-trifluoroacetic acid?
The InChIKey is MCXKAKKKWCCLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O3.C2HF3O2/c1-4-39-28-25(31)7-18(10-33-28)13-36-20-8-21(36)15-35(14-20)26-6-5-19(11-32-26)23-9-22(40-17-29(2,3)38)16-37-27(23)24(30)12-34-37;3-2(4,5)1(6)7/h5-7,9-12,16,20-21,38H,4,8,13-15,17H2,1-3H3;(H,6,7).
What are the key properties of 1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-ol;2,2,2-trifluoroacetic acid?
1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-ol;2,2,2-trifluoroacetic acid has a molecular weight of 681.09 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[6-[6-[(6-ethoxy-5-fluoro-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-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134496100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).