1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2,2,2-trifluoroethanol;deuterio(fluoro)methane;1-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-4-iodoimidazol-2-yl]-2,2,2-trifluoroethanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine — IUPAC name, SMILES, InChIKey & properties

Name: 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2,2,2-trifluoroethanol;deuterio(fluoro)methane;1-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-4-iodoimidazol-2-yl]-2,2,2-trifluoroethanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2,2,2-trifluoroethanol;deuterio(fluoro)methane;1-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-4-iodoimidazol-2-yl]-2,2,2-trifluoroethanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine

1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2,2,2-trifluoroethanol;deuterio(fluoro)methane;1-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-4-iodoimidazol-2-yl]-2,2,2-trifluoroethanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 158392281) has the molecular formula C49H57BF17IN10O4 and a molecular weight of 1311.75 g/mol. Its IUPAC name is 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2,2,2-trifluoroethanol;deuterio(fluoro)methane;1-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-4-iodoimidazol-2-yl]-2,2,2-trifluoroethanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name	1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2,2,2-trifluoroethanol;deuterio(fluoro)methane;1-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-4-iodoimidazol-2-yl]-2,2,2-trifluoroethanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
PubChem CID	158392281
Molecular Formula	C49H57BF17IN10O4
Molecular Weight	1311.75 g/mol
Exact Mass	1311.35
IUPAC Name	1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2,2,2-trifluoroethanol;deuterio(fluoro)methane;1-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-4-iodoimidazol-2-yl]-2,2,2-trifluoroethanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
SMILES	CC1(C)OB(c2cnc(N)c(C(F)(F)F)c2)OC1(C)C.Nc1ncc(-c2cn(C34CC(N5CCC(F)(F)CC5)(C3)C4)c(C(O)C(F)(F)F)n2)cc1C(F)(F)F.OC(c1nc(I)cn1C12CC(N3CCC(F)(F)CC3)(C1)C2)C(F)(F)F.[2H]CF
InChI	InChI=1S/C21H21F8N5O.C15H17F5IN3O.C12H16BF3N2O2.CH3F/c22-19(23)1-3-33(4-2-19)17-8-18(9-17,10-17)34-7-13(32-16(34)14(35)21(27,28)29)11-5-12(20(24,25)26)15(30)31-6-11;16-14(17)1-3-23(4-2-14)12-6-13(7-12,8-12)24-5-9(21)22-11(24)10(25)15(18,19)20;1-10(2)11(3,4)20-13(19-10)7-5-8(12(14,15)16)9(17)18-6-7;1-2/h5-7,14,35H,1-4,8-10H2,(H2,30,31);5,10,25H,1-4,6-8H2;5-6H,1-4H3,(H2,17,18);1H3/i;;;1D
InChIKey	GXCMEZLYCCOGMC-PBJKEDEQSA-N
XLogP	10.52
TPSA	178.86 Å²
H-Bond Donors	4
H-Bond Acceptors	14
Rotatable Bonds	8
Heavy Atoms	82
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.75
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2,2,2-trifluoroethanol;deuterio(fluoro)methane;1-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-4-iodoimidazol-2-yl]-2,2,2-trifluoroethanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2,2,2-trifluoroethanol;deuterio(fluoro)methane;1-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-4-iodoimidazol-2-yl]-2,2,2-trifluoroethanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2,2,2-trifluoroethanol;deuterio(fluoro)methane;1-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-4-iodoimidazol-2-yl]-2,2,2-trifluoroethanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine (CID 158392281) is 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2,2,2-trifluoroethanol;deuterio(fluoro)methane;1-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-4-iodoimidazol-2-yl]-2,2,2-trifluoroethanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2,2,2-trifluoroethanol;deuterio(fluoro)methane;1-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-4-iodoimidazol-2-yl]-2,2,2-trifluoroethanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2,2,2-trifluoroethanol;deuterio(fluoro)methane;1-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-4-iodoimidazol-2-yl]-2,2,2-trifluoroethanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine is CC1(C)OB(c2cnc(N)c(C(F)(F)F)c2)OC1(C)C.Nc1ncc(-c2cn(C34CC(N5CCC(F)(F)CC5)(C3)C4)c(C(O)C(F)(F)F)n2)cc1C(F)(F)F.OC(c1nc(I)cn1C12CC(N3CCC(F)(F)CC3)(C1)C2)C(F)(F)F.[2H]CF.

What is the InChIKey of 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2,2,2-trifluoroethanol;deuterio(fluoro)methane;1-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-4-iodoimidazol-2-yl]-2,2,2-trifluoroethanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?

The InChIKey is GXCMEZLYCCOGMC-PBJKEDEQSA-N. The full InChI is InChI=1S/C21H21F8N5O.C15H17F5IN3O.C12H16BF3N2O2.CH3F/c22-19(23)1-3-33(4-2-19)17-8-18(9-17,10-17)34-7-13(32-16(34)14(35)21(27,28)29)11-5-12(20(24,25)26)15(30)31-6-11;16-14(17)1-3-23(4-2-14)12-6-13(7-12,8-12)24-5-9(21)22-11(24)10(25)15(18,19)20;1-10(2)11(3,4)20-13(19-10)7-5-8(12(14,15)16)9(17)18-6-7;1-2/h5-7,14,35H,1-4,8-10H2,(H2,30,31);5,10,25H,1-4,6-8H2;5-6H,1-4H3,(H2,17,18);1H3/i;;;1D.

What are the key properties of 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2,2,2-trifluoroethanol;deuterio(fluoro)methane;1-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-4-iodoimidazol-2-yl]-2,2,2-trifluoroethanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?

Where does this data come from?

All data for 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]-2,2,2-trifluoroethanol;deuterio(fluoro)methane;1-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-4-iodoimidazol-2-yl]-2,2,2-trifluoroethanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 158392281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).