4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C35H36F6N8O6 — CID 134496271

IUPAC4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC5CCNCC5)cn5ncc(C#N)c45)cn2)C3)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H34N8O2.2C2HF3O2/c1-40-30-5-2-22(13-35-30)16-38-25-10-26(38)18-37(17-25)29-4-3-23(14-34-29)28-11-27(41-20-21-6-8-33-9-7-21)19-39-31(28)24(12-32)15-36-39;2*3-2(4,5)1(6)7/h2-5,11,13-15,19,21,25-26,33H,6-10,16-18,20H2,1H3;2*(H,6,7)
InChIKeyLSBFKVBDSRKBHE-UHFFFAOYSA-N
MW778.71 g/mol
LogP4.78
Rot. Bonds8

About 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 134496271) has the molecular formula C35H36F6N8O6 and a molecular weight of 778.71 g/mol. Its IUPAC name is 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID134496271
Molecular FormulaC35H36F6N8O6
Molecular Weight778.71 g/mol
Exact Mass778.27
IUPAC Name4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC5CCNCC5)cn5ncc(C#N)c45)cn2)C3)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H34N8O2.2C2HF3O2/c1-40-30-5-2-22(13-35-30)16-38-25-10-26(38)18-37(17-25)29-4-3-23(14-34-29)28-11-27(41-20-21-6-8-33-9-7-21)19-39-31(28)24(12-32)15-36-39;2*3-2(4,5)1(6)7/h2-5,11,13-15,19,21,25-26,33H,6-10,16-18,20H2,1H3;2*(H,6,7)
InChIKeyLSBFKVBDSRKBHE-UHFFFAOYSA-N
XLogP4.78
TPSA178.44 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.71
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 134496271) is 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC5CCNCC5)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 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LSBFKVBDSRKBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O2.2C2HF3O2/c1-40-30-5-2-22(13-35-30)16-38-25-10-26(38)18-37(17-25)29-4-3-23(14-34-29)28-11-27(41-20-21-6-8-33-9-7-21)19-39-31(28)24(12-32)15-36-39;2*3-2(4,5)1(6)7/h2-5,11,13-15,19,21,25-26,33H,6-10,16-18,20H2,1H3;2*(H,6,7).
What are the key properties of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 778.71 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 134496271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).