5-[2-(cyclopropylmethyl)-1-[(1S,5R,6S)-3-(oxetan-3-yl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine

C21H22F3N5O — CID 134315956

IUPAC5-[2-(cyclopropylmethyl)-1-[(1S,5R,6S)-3-(oxetan-3-yl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESNc1ncc(-c2cn([C@]34C5[C@@H]3[C@@H]4CN5C3COC3)c(CC3CC3)n2)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O/c22-21(23,24)13-4-11(5-26-19(13)25)15-7-29(16(27-15)3-10-1-2-10)20-14-6-28(12-8-30-9-12)18(20)17(14)20/h4-5,7,10,12,14,17-18H,1-3,6,8-9H2,(H2,25,26)/t14-,17-,18?,20-/m0/s1
InChIKeyHEDGUDVNKORJOA-KWAWZILWSA-N
MW417.44 g/mol
LogP2.54
Rot. Bonds5

About 5-[2-(cyclopropylmethyl)-1-[(1S,5R,6S)-3-(oxetan-3-yl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[2-(cyclopropylmethyl)-1-[(1S,5R,6S)-3-(oxetan-3-yl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 134315956) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 5-[2-(cyclopropylmethyl)-1-[(1S,5R,6S)-3-(oxetan-3-yl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[2-(cyclopropylmethyl)-1-[(1S,5R,6S)-3-(oxetan-3-yl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID134315956
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name5-[2-(cyclopropylmethyl)-1-[(1S,5R,6S)-3-(oxetan-3-yl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESNc1ncc(-c2cn([C@]34C5[C@@H]3[C@@H]4CN5C3COC3)c(CC3CC3)n2)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O/c22-21(23,24)13-4-11(5-26-19(13)25)15-7-29(16(27-15)3-10-1-2-10)20-14-6-28(12-8-30-9-12)18(20)17(14)20/h4-5,7,10,12,14,17-18H,1-3,6,8-9H2,(H2,25,26)/t14-,17-,18?,20-/m0/s1
InChIKeyHEDGUDVNKORJOA-KWAWZILWSA-N
XLogP2.54
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-(cyclopropylmethyl)-1-[(1S,5R,6S)-3-(oxetan-3-yl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropylmethyl)-1-[(1S,5R,6S)-3-(oxetan-3-yl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[2-(cyclopropylmethyl)-1-[(1S,5R,6S)-3-(oxetan-3-yl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 134315956) is 5-[2-(cyclopropylmethyl)-1-[(1S,5R,6S)-3-(oxetan-3-yl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[2-(cyclopropylmethyl)-1-[(1S,5R,6S)-3-(oxetan-3-yl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[2-(cyclopropylmethyl)-1-[(1S,5R,6S)-3-(oxetan-3-yl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine is Nc1ncc(-c2cn([C@]34C5[C@@H]3[C@@H]4CN5C3COC3)c(CC3CC3)n2)cc1C(F)(F)F.
What is the InChIKey of 5-[2-(cyclopropylmethyl)-1-[(1S,5R,6S)-3-(oxetan-3-yl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is HEDGUDVNKORJOA-KWAWZILWSA-N. The full InChI is InChI=1S/C21H22F3N5O/c22-21(23,24)13-4-11(5-26-19(13)25)15-7-29(16(27-15)3-10-1-2-10)20-14-6-28(12-8-30-9-12)18(20)17(14)20/h4-5,7,10,12,14,17-18H,1-3,6,8-9H2,(H2,25,26)/t14-,17-,18?,20-/m0/s1.
What are the key properties of 5-[2-(cyclopropylmethyl)-1-[(1S,5R,6S)-3-(oxetan-3-yl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[2-(cyclopropylmethyl)-1-[(1S,5R,6S)-3-(oxetan-3-yl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 417.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropylmethyl)-1-[(1S,5R,6S)-3-(oxetan-3-yl)-3-azatricyclo[3.1.0.02,6]hexan-1-yl]imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 134315956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).