[1-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-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

C31H29F3N8O5 — CID 134496018

IUPAC[1-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-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
SMILESCOc1ccc(NC(=O)N2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)OC(=O)C(F)(F)F)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C31H29F3N8O5/c1-30(2,47-28(43)31(32,33)34)17-46-23-9-24(27-19(10-35)12-38-41(27)16-23)18-4-6-25(36-11-18)40-14-21-8-22(15-40)42(21)29(44)39-20-5-7-26(45-3)37-13-20/h4-7,9,11-13,16,21-22H,8,14-15,17H2,1-3H3,(H,39,44)
InChIKeySQWDBIJQCGWKST-UHFFFAOYSA-N
MW650.62 g/mol
LogP4.43
Rot. Bonds8

About [1-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-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-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-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 134496018) has the molecular formula C31H29F3N8O5 and a molecular weight of 650.62 g/mol. Its IUPAC name is [1-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-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-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-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 CID134496018
Molecular FormulaC31H29F3N8O5
Molecular Weight650.62 g/mol
Exact Mass650.22
IUPAC Name[1-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-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
SMILESCOc1ccc(NC(=O)N2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)OC(=O)C(F)(F)F)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C31H29F3N8O5/c1-30(2,47-28(43)31(32,33)34)17-46-23-9-24(27-19(10-35)12-38-41(27)16-23)18-4-6-25(36-11-18)40-14-21-8-22(15-40)42(21)29(44)39-20-5-7-26(45-3)37-13-20/h4-7,9,11-13,16,21-22H,8,14-15,17H2,1-3H3,(H,39,44)
InChIKeySQWDBIJQCGWKST-UHFFFAOYSA-N
XLogP4.43
TPSA147.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.62
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [1-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-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-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-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-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-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 134496018) is [1-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-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-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-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-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-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 COc1ccc(NC(=O)N2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)OC(=O)C(F)(F)F)cn5ncc(C#N)c45)cn2)C3)cn1.
What is the InChIKey of [1-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-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 SQWDBIJQCGWKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O5/c1-30(2,47-28(43)31(32,33)34)17-46-23-9-24(27-19(10-35)12-38-41(27)16-23)18-4-6-25(36-11-18)40-14-21-8-22(15-40)42(21)29(44)39-20-5-7-26(45-3)37-13-20/h4-7,9,11-13,16,21-22H,8,14-15,17H2,1-3H3,(H,39,44).
What are the key properties of [1-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-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-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-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 650.62 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)carbamoyl]-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 134496018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).