N-(1-adamantyl)-1-pyridin-4-ylimidazo[1,5-a]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C27H26F6N4O5 — CID 171928969

IUPACN-(1-adamantyl)-1-pyridin-4-ylimidazo[1,5-a]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1nc(-c2ccncc2)c2ccccn12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N4O.2C2HF3O2/c28-22(26-23-12-15-9-16(13-23)11-17(10-15)14-23)21-25-20(18-4-6-24-7-5-18)19-3-1-2-8-27(19)21;2*3-2(4,5)1(6)7/h1-8,15-17H,9-14H2,(H,26,28);2*(H,6,7)
InChIKeyJDCKQUXGOZIXMS-UHFFFAOYSA-N
MW600.52 g/mol
LogP5.36
Rot. Bonds3

About N-(1-adamantyl)-1-pyridin-4-ylimidazo[1,5-a]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-(1-adamantyl)-1-pyridin-4-ylimidazo[1,5-a]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171928969) has the molecular formula C27H26F6N4O5 and a molecular weight of 600.52 g/mol. Its IUPAC name is N-(1-adamantyl)-1-pyridin-4-ylimidazo[1,5-a]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(1-adamantyl)-1-pyridin-4-ylimidazo[1,5-a]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID171928969
Molecular FormulaC27H26F6N4O5
Molecular Weight600.52 g/mol
Exact Mass600.18
IUPAC NameN-(1-adamantyl)-1-pyridin-4-ylimidazo[1,5-a]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1nc(-c2ccncc2)c2ccccn12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N4O.2C2HF3O2/c28-22(26-23-12-15-9-16(13-23)11-17(10-15)14-23)21-25-20(18-4-6-24-7-5-18)19-3-1-2-8-27(19)21;2*3-2(4,5)1(6)7/h1-8,15-17H,9-14H2,(H,26,28);2*(H,6,7)
InChIKeyJDCKQUXGOZIXMS-UHFFFAOYSA-N
XLogP5.36
TPSA133.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.52
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-pyridin-4-ylimidazo[1,5-a]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(1-adamantyl)-1-pyridin-4-ylimidazo[1,5-a]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 171928969) is N-(1-adamantyl)-1-pyridin-4-ylimidazo[1,5-a]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(1-adamantyl)-1-pyridin-4-ylimidazo[1,5-a]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(1-adamantyl)-1-pyridin-4-ylimidazo[1,5-a]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NC12CC3CC(CC(C3)C1)C2)c1nc(-c2ccncc2)c2ccccn12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1-adamantyl)-1-pyridin-4-ylimidazo[1,5-a]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JDCKQUXGOZIXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O.2C2HF3O2/c28-22(26-23-12-15-9-16(13-23)11-17(10-15)14-23)21-25-20(18-4-6-24-7-5-18)19-3-1-2-8-27(19)21;2*3-2(4,5)1(6)7/h1-8,15-17H,9-14H2,(H,26,28);2*(H,6,7).
What are the key properties of N-(1-adamantyl)-1-pyridin-4-ylimidazo[1,5-a]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-(1-adamantyl)-1-pyridin-4-ylimidazo[1,5-a]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 600.52 g/mol, XLogP of 5.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1-pyridin-4-ylimidazo[1,5-a]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171928969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).