[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]methanol;chloroform;5-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-methoxyimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine;dioxomanganese

C41H45Cl3F10MnN10O6 — CID 160776113

IUPAC[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]methanol;chloroform;5-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-methoxyimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine;dioxomanganese
SMILESCOc1nc(-c2cnc(N)c(OC(F)(F)F)c2)cn1C12CC(N3CCC(F)(F)CC3)(C1)C2.ClC(Cl)Cl.Nc1ncc(-c2cn(C34CC(N5CCC(F)(F)CC5)(C3)C4)c(CO)n2)cc1OC(F)(F)F.O=[Mn]=O
InChIInChI=1S/2C20H22F5N5O2.CHCl3.Mn.2O/c1-31-16-28-13(12-6-14(15(26)27-7-12)32-20(23,24)25)8-30(16)18-9-17(10-18,11-18)29-4-2-19(21,22)3-5-29;21-19(22)1-3-29(4-2-19)17-9-18(10-17,11-17)30-7-13(28-15(30)8-31)12-5-14(16(26)27-6-12)32-20(23,24)25;2-1(3)4;;;/h6-8H,2-5,9-11H2,1H3,(H2,26,27);5-7,31H,1-4,8-11H2,(H2,26,27);1H;;;
InChIKeyKTLWNEATSZWQEX-UHFFFAOYSA-N
MW1125.15 g/mol
LogP8.82
Rot. Bonds10

About [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]methanol;chloroform;5-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-methoxyimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine;dioxomanganese

[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]methanol;chloroform;5-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-methoxyimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine;dioxomanganese (PubChem CID 160776113) has the molecular formula C41H45Cl3F10MnN10O6 and a molecular weight of 1125.15 g/mol. Its IUPAC name is [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]methanol;chloroform;5-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-methoxyimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine;dioxomanganese.

Molecular Properties

Compound Name[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]methanol;chloroform;5-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-methoxyimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine;dioxomanganese
PubChem CID160776113
Molecular FormulaC41H45Cl3F10MnN10O6
Molecular Weight1125.15 g/mol
Exact Mass1123.18
IUPAC Name[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]methanol;chloroform;5-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-methoxyimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine;dioxomanganese
SMILESCOc1nc(-c2cnc(N)c(OC(F)(F)F)c2)cn1C12CC(N3CCC(F)(F)CC3)(C1)C2.ClC(Cl)Cl.Nc1ncc(-c2cn(C34CC(N5CCC(F)(F)CC5)(C3)C4)c(CO)n2)cc1OC(F)(F)F.O=[Mn]=O
InChIInChI=1S/2C20H22F5N5O2.CHCl3.Mn.2O/c1-31-16-28-13(12-6-14(15(26)27-7-12)32-20(23,24)25)8-30(16)18-9-17(10-18,11-18)29-4-2-19(21,22)3-5-29;21-19(22)1-3-29(4-2-19)17-9-18(10-17,11-17)30-7-13(28-15(30)8-31)12-5-14(16(26)27-6-12)32-20(23,24)25;2-1(3)4;;;/h6-8H,2-5,9-11H2,1H3,(H2,26,27);5-7,31H,1-4,8-11H2,(H2,26,27);1H;;;
InChIKeyKTLWNEATSZWQEX-UHFFFAOYSA-N
XLogP8.82
TPSA202.00 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.15
LogP ≤ 58.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]methanol;chloroform;5-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-methoxyimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine;dioxomanganese with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]methanol;chloroform;5-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-methoxyimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine;dioxomanganese?
The IUPAC name of [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]methanol;chloroform;5-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-methoxyimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine;dioxomanganese (CID 160776113) is [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]methanol;chloroform;5-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-methoxyimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine;dioxomanganese.
What is the SMILES notation for [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]methanol;chloroform;5-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-methoxyimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine;dioxomanganese?
The canonical SMILES for [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]methanol;chloroform;5-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-methoxyimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine;dioxomanganese is COc1nc(-c2cnc(N)c(OC(F)(F)F)c2)cn1C12CC(N3CCC(F)(F)CC3)(C1)C2.ClC(Cl)Cl.Nc1ncc(-c2cn(C34CC(N5CCC(F)(F)CC5)(C3)C4)c(CO)n2)cc1OC(F)(F)F.O=[Mn]=O.
What is the InChIKey of [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]methanol;chloroform;5-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-methoxyimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine;dioxomanganese?
The InChIKey is KTLWNEATSZWQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H22F5N5O2.CHCl3.Mn.2O/c1-31-16-28-13(12-6-14(15(26)27-7-12)32-20(23,24)25)8-30(16)18-9-17(10-18,11-18)29-4-2-19(21,22)3-5-29;21-19(22)1-3-29(4-2-19)17-9-18(10-17,11-17)30-7-13(28-15(30)8-31)12-5-14(16(26)27-6-12)32-20(23,24)25;2-1(3)4;;;/h6-8H,2-5,9-11H2,1H3,(H2,26,27);5-7,31H,1-4,8-11H2,(H2,26,27);1H;;;.
What are the key properties of [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]methanol;chloroform;5-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-methoxyimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine;dioxomanganese?
[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]methanol;chloroform;5-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-methoxyimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine;dioxomanganese has a molecular weight of 1125.15 g/mol, XLogP of 8.82, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]imidazol-2-yl]methanol;chloroform;5-[1-[3-(4,4-difluoropiperidin-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-methoxyimidazol-4-yl]-3-(trifluoromethoxy)pyridin-2-amine;dioxomanganese is sourced from PubChem (CID 160776113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).