N-(1-adamantyl)-1-[(2,2,2-trifluoroethylamino)methyl]-2,3-dihydroimidazo[1,5-a]pyridine-3-carboxamide

C21H27F3N4O — CID 91148079

IUPACN-(1-adamantyl)-1-[(2,2,2-trifluoroethylamino)methyl]-2,3-dihydroimidazo[1,5-a]pyridine-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)C1NC(CNCC(F)(F)F)=C2C=CC=CN21
InChIInChI=1S/C21H27F3N4O/c22-21(23,24)12-25-11-16-17-3-1-2-4-28(17)18(26-16)19(29)27-20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,13-15,18,25-26H,5-12H2,(H,27,29)
InChIKeyGDIBJAPVIKCCPV-UHFFFAOYSA-N
MW408.47 g/mol
LogP2.75
Rot. Bonds5

About N-(1-adamantyl)-1-[(2,2,2-trifluoroethylamino)methyl]-2,3-dihydroimidazo[1,5-a]pyridine-3-carboxamide

N-(1-adamantyl)-1-[(2,2,2-trifluoroethylamino)methyl]-2,3-dihydroimidazo[1,5-a]pyridine-3-carboxamide (PubChem CID 91148079) has the molecular formula C21H27F3N4O and a molecular weight of 408.47 g/mol. Its IUPAC name is N-(1-adamantyl)-1-[(2,2,2-trifluoroethylamino)methyl]-2,3-dihydroimidazo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-[(2,2,2-trifluoroethylamino)methyl]-2,3-dihydroimidazo[1,5-a]pyridine-3-carboxamide
PubChem CID91148079
Molecular FormulaC21H27F3N4O
Molecular Weight408.47 g/mol
Exact Mass408.21
IUPAC NameN-(1-adamantyl)-1-[(2,2,2-trifluoroethylamino)methyl]-2,3-dihydroimidazo[1,5-a]pyridine-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)C1NC(CNCC(F)(F)F)=C2C=CC=CN21
InChIInChI=1S/C21H27F3N4O/c22-21(23,24)12-25-11-16-17-3-1-2-4-28(17)18(26-16)19(29)27-20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,13-15,18,25-26H,5-12H2,(H,27,29)
InChIKeyGDIBJAPVIKCCPV-UHFFFAOYSA-N
XLogP2.75
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-[(2,2,2-trifluoroethylamino)methyl]-2,3-dihydroimidazo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-[(2,2,2-trifluoroethylamino)methyl]-2,3-dihydroimidazo[1,5-a]pyridine-3-carboxamide (CID 91148079) is N-(1-adamantyl)-1-[(2,2,2-trifluoroethylamino)methyl]-2,3-dihydroimidazo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-[(2,2,2-trifluoroethylamino)methyl]-2,3-dihydroimidazo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-[(2,2,2-trifluoroethylamino)methyl]-2,3-dihydroimidazo[1,5-a]pyridine-3-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)C1NC(CNCC(F)(F)F)=C2C=CC=CN21.
What is the InChIKey of N-(1-adamantyl)-1-[(2,2,2-trifluoroethylamino)methyl]-2,3-dihydroimidazo[1,5-a]pyridine-3-carboxamide?
The InChIKey is GDIBJAPVIKCCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O/c22-21(23,24)12-25-11-16-17-3-1-2-4-28(17)18(26-16)19(29)27-20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,13-15,18,25-26H,5-12H2,(H,27,29).
What are the key properties of N-(1-adamantyl)-1-[(2,2,2-trifluoroethylamino)methyl]-2,3-dihydroimidazo[1,5-a]pyridine-3-carboxamide?
N-(1-adamantyl)-1-[(2,2,2-trifluoroethylamino)methyl]-2,3-dihydroimidazo[1,5-a]pyridine-3-carboxamide has a molecular weight of 408.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1-[(2,2,2-trifluoroethylamino)methyl]-2,3-dihydroimidazo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 91148079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).