[3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamic acid;bis(2,2,2-trifluoroacetic acid)

C33H32F6N8O9 — CID 134496126

IUPAC[3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(O)CNC(=O)O)cn5ncc(C#N)c45)cn2)C3)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30N8O5.2C2HF3O2/c1-41-27-5-2-18(9-32-27)13-36-21-6-22(36)15-35(14-21)26-4-3-19(10-31-26)25-7-24(42-17-23(38)12-33-29(39)40)16-37-28(25)20(8-30)11-34-37;2*3-2(4,5)1(6)7/h2-5,7,9-11,16,21-23,33,38H,6,12-15,17H2,1H3,(H,39,40);2*(H,6,7)
InChIKeyYSZAYUOLULGVGZ-UHFFFAOYSA-N
MW798.65 g/mol
LogP3.41
Rot. Bonds10

About [3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamic acid;bis(2,2,2-trifluoroacetic acid)

[3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 134496126) has the molecular formula C33H32F6N8O9 and a molecular weight of 798.65 g/mol. Its IUPAC name is [3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID134496126
Molecular FormulaC33H32F6N8O9
Molecular Weight798.65 g/mol
Exact Mass798.22
IUPAC Name[3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(O)CNC(=O)O)cn5ncc(C#N)c45)cn2)C3)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30N8O5.2C2HF3O2/c1-41-27-5-2-18(9-32-27)13-36-21-6-22(36)15-35(14-21)26-4-3-19(10-31-26)25-7-24(42-17-23(38)12-33-29(39)40)16-37-28(25)20(8-30)11-34-37;2*3-2(4,5)1(6)7/h2-5,7,9-11,16,21-23,33,38H,6,12-15,17H2,1H3,(H,39,40);2*(H,6,7)
InChIKeyYSZAYUOLULGVGZ-UHFFFAOYSA-N
XLogP3.41
TPSA235.97 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.65
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze [3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamic acid;bis(2,2,2-trifluoroacetic acid) (CID 134496126) is [3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamic acid;bis(2,2,2-trifluoroacetic acid) is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(O)CNC(=O)O)cn5ncc(C#N)c45)cn2)C3)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YSZAYUOLULGVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O5.2C2HF3O2/c1-41-27-5-2-18(9-32-27)13-36-21-6-22(36)15-35(14-21)26-4-3-19(10-31-26)25-7-24(42-17-23(38)12-33-29(39)40)16-37-28(25)20(8-30)11-34-37;2*3-2(4,5)1(6)7/h2-5,7,9-11,16,21-23,33,38H,6,12-15,17H2,1H3,(H,39,40);2*(H,6,7).
What are the key properties of [3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamic acid;bis(2,2,2-trifluoroacetic acid)?
[3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 798.65 g/mol, XLogP of 3.41, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 134496126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).