5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine

C21H26F3N5O — CID 134601059

IUPAC5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)c1nc(-c2cnc(N)c(C(F)(F)F)c2)cn1C12CC(N3CCOCC3)(C1)C2
InChIInChI=1S/C21H26F3N5O/c1-13(2)18-27-16(14-7-15(21(22,23)24)17(25)26-8-14)9-29(18)20-10-19(11-20,12-20)28-3-5-30-6-4-28/h7-9,13H,3-6,10-12H2,1-2H3,(H2,25,26)
InChIKeyPBGYQVNFXQACEE-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.63
Rot. Bonds4

About 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 134601059) has the molecular formula C21H26F3N5O and a molecular weight of 421.47 g/mol. Its IUPAC name is 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID134601059
Molecular FormulaC21H26F3N5O
Molecular Weight421.47 g/mol
Exact Mass421.21
IUPAC Name5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)c1nc(-c2cnc(N)c(C(F)(F)F)c2)cn1C12CC(N3CCOCC3)(C1)C2
InChIInChI=1S/C21H26F3N5O/c1-13(2)18-27-16(14-7-15(21(22,23)24)17(25)26-8-14)9-29(18)20-10-19(11-20,12-20)28-3-5-30-6-4-28/h7-9,13H,3-6,10-12H2,1-2H3,(H2,25,26)
InChIKeyPBGYQVNFXQACEE-UHFFFAOYSA-N
XLogP3.63
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 134601059) is 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine is CC(C)c1nc(-c2cnc(N)c(C(F)(F)F)c2)cn1C12CC(N3CCOCC3)(C1)C2.
What is the InChIKey of 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is PBGYQVNFXQACEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O/c1-13(2)18-27-16(14-7-15(21(22,23)24)17(25)26-8-14)9-29(18)20-10-19(11-20,12-20)28-3-5-30-6-4-28/h7-9,13H,3-6,10-12H2,1-2H3,(H2,25,26).
What are the key properties of 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 421.47 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 134601059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).