(1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol

C20H21F6N5O3 — CID 134590173

IUPAC(1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol
SMILESNc1ncc(-c2cn(C34CC(N5CCOCC5)(C3)C4)c([C@H](O)C(F)(F)F)n2)cc1OC(F)(F)F
InChIInChI=1S/C20H21F6N5O3/c21-19(22,23)14(32)16-29-12(11-5-13(15(27)28-6-11)34-20(24,25)26)7-31(16)18-8-17(9-18,10-18)30-1-3-33-4-2-30/h5-7,14,32H,1-4,8-10H2,(H2,27,28)/t14-,17?,18?/m0/s1
InChIKeyUPDAFITWGUHASN-NNGSBXSVSA-N
MW493.41 g/mol
LogP2.99
Rot. Bonds5

About (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol

(1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol (PubChem CID 134590173) has the molecular formula C20H21F6N5O3 and a molecular weight of 493.41 g/mol. Its IUPAC name is (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol
PubChem CID134590173
Molecular FormulaC20H21F6N5O3
Molecular Weight493.41 g/mol
Exact Mass493.15
IUPAC Name(1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol
SMILESNc1ncc(-c2cn(C34CC(N5CCOCC5)(C3)C4)c([C@H](O)C(F)(F)F)n2)cc1OC(F)(F)F
InChIInChI=1S/C20H21F6N5O3/c21-19(22,23)14(32)16-29-12(11-5-13(15(27)28-6-11)34-20(24,25)26)7-31(16)18-8-17(9-18,10-18)30-1-3-33-4-2-30/h5-7,14,32H,1-4,8-10H2,(H2,27,28)/t14-,17?,18?/m0/s1
InChIKeyUPDAFITWGUHASN-NNGSBXSVSA-N
XLogP2.99
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol?
The IUPAC name of (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol (CID 134590173) is (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol is Nc1ncc(-c2cn(C34CC(N5CCOCC5)(C3)C4)c([C@H](O)C(F)(F)F)n2)cc1OC(F)(F)F.
What is the InChIKey of (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol?
The InChIKey is UPDAFITWGUHASN-NNGSBXSVSA-N. The full InChI is InChI=1S/C20H21F6N5O3/c21-19(22,23)14(32)16-29-12(11-5-13(15(27)28-6-11)34-20(24,25)26)7-31(16)18-8-17(9-18,10-18)30-1-3-33-4-2-30/h5-7,14,32H,1-4,8-10H2,(H2,27,28)/t14-,17?,18?/m0/s1.
What are the key properties of (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol?
(1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol has a molecular weight of 493.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 134590173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).