[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-yl] 2,2,2-trifluoroacetate

C31H31ClF4N6O4 — CID 134496101

IUPAC[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-yl] 2,2,2-trifluoroacetate
SMILESCCOc1ncc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)OC(=O)C(F)(F)F)cn5ncc(Cl)c45)cn2)C3)cc1F
InChIInChI=1S/C31H31ClF4N6O4/c1-4-44-28-25(33)7-18(10-38-28)13-41-20-8-21(41)15-40(14-20)26-6-5-19(11-37-26)23-9-22(16-42-27(23)24(32)12-39-42)45-17-30(2,3)46-29(43)31(34,35)36/h5-7,9-12,16,20-21H,4,8,13-15,17H2,1-3H3
InChIKeySXHHPBUANXJIKP-UHFFFAOYSA-N
MW663.07 g/mol
LogP5.71
Rot. Bonds10

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-yl] 2,2,2-trifluoroacetate

[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-yl] 2,2,2-trifluoroacetate (PubChem CID 134496101) has the molecular formula C31H31ClF4N6O4 and a molecular weight of 663.07 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-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[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-yl] 2,2,2-trifluoroacetate
PubChem CID134496101
Molecular FormulaC31H31ClF4N6O4
Molecular Weight663.07 g/mol
Exact Mass662.20
IUPAC Name[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-yl] 2,2,2-trifluoroacetate
SMILESCCOc1ncc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)OC(=O)C(F)(F)F)cn5ncc(Cl)c45)cn2)C3)cc1F
InChIInChI=1S/C31H31ClF4N6O4/c1-4-44-28-25(33)7-18(10-38-28)13-41-20-8-21(41)15-40(14-20)26-6-5-19(11-37-26)23-9-22(16-42-27(23)24(32)12-39-42)45-17-30(2,3)46-29(43)31(34,35)36/h5-7,9-12,16,20-21H,4,8,13-15,17H2,1-3H3
InChIKeySXHHPBUANXJIKP-UHFFFAOYSA-N
XLogP5.71
TPSA94.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.07
LogP ≤ 55.71
H-Bond Donors ≤ 50
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-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-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-yl] 2,2,2-trifluoroacetate?
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-yl] 2,2,2-trifluoroacetate (CID 134496101) 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-yl] 2,2,2-trifluoroacetate.
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-yl] 2,2,2-trifluoroacetate?
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-yl] 2,2,2-trifluoroacetate is CCOc1ncc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)OC(=O)C(F)(F)F)cn5ncc(Cl)c45)cn2)C3)cc1F.
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-yl] 2,2,2-trifluoroacetate?
The InChIKey is SXHHPBUANXJIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF4N6O4/c1-4-44-28-25(33)7-18(10-38-28)13-41-20-8-21(41)15-40(14-20)26-6-5-19(11-37-26)23-9-22(16-42-27(23)24(32)12-39-42)45-17-30(2,3)46-29(43)31(34,35)36/h5-7,9-12,16,20-21H,4,8,13-15,17H2,1-3H3.
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-yl] 2,2,2-trifluoroacetate?
[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-yl] 2,2,2-trifluoroacetate has a molecular weight of 663.07 g/mol, XLogP of 5.71, 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-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-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134496101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).