2-[[(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]amino]ethanol;(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-N-propylpiperidin-3-amine;methane;tetraethylazanium;hydrofluoride

C52H69F7N13O+ — CID 161199074

IUPAC2-[[(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]amino]ethanol;(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-N-propylpiperidin-3-amine;methane;tetraethylazanium;hydrofluoride
SMILESC.CC[N+](CC)(CC)CC.F.[C-]#[N+]c1ccc(Cn2c(N3CCC(F)(F)[C@H](NCCC)C3)nc3ccc(F)cc32)nc1.[C-]#[N+]c1ccc(Cn2c(N3CCC(F)(F)[C@H](NCCO)C3)nc3ccc(F)cc32)nc1
InChIInChI=1S/C22H23F3N6.C21H21F3N6O.C8H20N.CH4.FH/c1-3-9-27-20-14-30(10-8-22(20,24)25)21-29-18-7-4-15(23)11-19(18)31(21)13-17-6-5-16(26-2)12-28-17;1-25-15-3-4-16(27-11-15)12-30-18-10-14(22)2-5-17(18)28-20(30)29-8-6-21(23,24)19(13-29)26-7-9-31;1-5-9(6-2,7-3)8-4;;/h4-7,11-12,20,27H,3,8-10,13-14H2,1H3;2-5,10-11,19,26,31H,6-9,12-13H2;5-8H2,1-4H3;1H4;1H/q;;+1;;/t20-;19-;;;/m11.../s1
InChIKeyAEBYQQVOMBNOIV-BHUNACHASA-N
MW1025.20 g/mol
LogP10.02
Rot. Bonds16

About 2-[[(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]amino]ethanol;(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-N-propylpiperidin-3-amine;methane;tetraethylazanium;hydrofluoride

2-[[(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]amino]ethanol;(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-N-propylpiperidin-3-amine;methane;tetraethylazanium;hydrofluoride (PubChem CID 161199074) has the molecular formula C52H69F7N13O+ and a molecular weight of 1025.20 g/mol. Its IUPAC name is 2-[[(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]amino]ethanol;(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-N-propylpiperidin-3-amine;methane;tetraethylazanium;hydrofluoride.

Molecular Properties

Compound Name2-[[(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]amino]ethanol;(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-N-propylpiperidin-3-amine;methane;tetraethylazanium;hydrofluoride
PubChem CID161199074
Molecular FormulaC52H69F7N13O+
Molecular Weight1025.20 g/mol
Exact Mass1024.56
IUPAC Name2-[[(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]amino]ethanol;(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-N-propylpiperidin-3-amine;methane;tetraethylazanium;hydrofluoride
SMILESC.CC[N+](CC)(CC)CC.F.[C-]#[N+]c1ccc(Cn2c(N3CCC(F)(F)[C@H](NCCC)C3)nc3ccc(F)cc32)nc1.[C-]#[N+]c1ccc(Cn2c(N3CCC(F)(F)[C@H](NCCO)C3)nc3ccc(F)cc32)nc1
InChIInChI=1S/C22H23F3N6.C21H21F3N6O.C8H20N.CH4.FH/c1-3-9-27-20-14-30(10-8-22(20,24)25)21-29-18-7-4-15(23)11-19(18)31(21)13-17-6-5-16(26-2)12-28-17;1-25-15-3-4-16(27-11-15)12-30-18-10-14(22)2-5-17(18)28-20(30)29-8-6-21(23,24)19(13-29)26-7-9-31;1-5-9(6-2,7-3)8-4;;/h4-7,11-12,20,27H,3,8-10,13-14H2,1H3;2-5,10-11,19,26,31H,6-9,12-13H2;5-8H2,1-4H3;1H4;1H/q;;+1;;/t20-;19-;;;/m11.../s1
InChIKeyAEBYQQVOMBNOIV-BHUNACHASA-N
XLogP10.02
TPSA120.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.20
LogP ≤ 510.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]amino]ethanol;(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-N-propylpiperidin-3-amine;methane;tetraethylazanium;hydrofluoride with MolForge

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Launch Full Analysis

Related Compounds

Cdk4/6-IN-16
CID 58299817
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine
CID 78333498
9-(3-fluorophenyl)-N-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-2-morpholin-4-ylpurin-6-amine
CID 145965254
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(2-methyl-4-pyridinyl)-2-morpholin-4-ylpurin-6-amine
CID 145966880
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-2-ylpurin-6-amine
CID 145967749
N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine
CID 145968214
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(2-fluoro-4-pyridinyl)-2-morpholin-4-ylpurin-6-amine
CID 145969180
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-4-ylpurin-6-amine
CID 145970740
2-[[6-[(4,5-difluoro-1H-benzimidazol-2-yl)methylamino]-9-(3-fluorophenyl)purin-2-yl]amino]ethanol
CID 145974384
2-N,5-N-bis(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid
CID 44533206
6-[[2-[4-[[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]-1-piperidinyl]ethyl]amino]-9H-purine-9-ethanol
CID 13983098
5-N-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-(3-morpholin-4-ylpropyl)pyrimidine-2,5-diamine
CID 49868686

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]amino]ethanol;(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-N-propylpiperidin-3-amine;methane;tetraethylazanium;hydrofluoride?
The IUPAC name of 2-[[(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]amino]ethanol;(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-N-propylpiperidin-3-amine;methane;tetraethylazanium;hydrofluoride (CID 161199074) is 2-[[(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]amino]ethanol;(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-N-propylpiperidin-3-amine;methane;tetraethylazanium;hydrofluoride.
What is the SMILES notation for 2-[[(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]amino]ethanol;(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-N-propylpiperidin-3-amine;methane;tetraethylazanium;hydrofluoride?
The canonical SMILES for 2-[[(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]amino]ethanol;(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-N-propylpiperidin-3-amine;methane;tetraethylazanium;hydrofluoride is C.CC[N+](CC)(CC)CC.F.[C-]#[N+]c1ccc(Cn2c(N3CCC(F)(F)[C@H](NCCC)C3)nc3ccc(F)cc32)nc1.[C-]#[N+]c1ccc(Cn2c(N3CCC(F)(F)[C@H](NCCO)C3)nc3ccc(F)cc32)nc1.
What is the InChIKey of 2-[[(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]amino]ethanol;(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-N-propylpiperidin-3-amine;methane;tetraethylazanium;hydrofluoride?
The InChIKey is AEBYQQVOMBNOIV-BHUNACHASA-N. The full InChI is InChI=1S/C22H23F3N6.C21H21F3N6O.C8H20N.CH4.FH/c1-3-9-27-20-14-30(10-8-22(20,24)25)21-29-18-7-4-15(23)11-19(18)31(21)13-17-6-5-16(26-2)12-28-17;1-25-15-3-4-16(27-11-15)12-30-18-10-14(22)2-5-17(18)28-20(30)29-8-6-21(23,24)19(13-29)26-7-9-31;1-5-9(6-2,7-3)8-4;;/h4-7,11-12,20,27H,3,8-10,13-14H2,1H3;2-5,10-11,19,26,31H,6-9,12-13H2;5-8H2,1-4H3;1H4;1H/q;;+1;;/t20-;19-;;;/m11.../s1.
What are the key properties of 2-[[(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]amino]ethanol;(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-N-propylpiperidin-3-amine;methane;tetraethylazanium;hydrofluoride?
2-[[(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]amino]ethanol;(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-N-propylpiperidin-3-amine;methane;tetraethylazanium;hydrofluoride has a molecular weight of 1025.20 g/mol, XLogP of 10.02, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]amino]ethanol;(3R)-4,4-difluoro-1-[6-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-N-propylpiperidin-3-amine;methane;tetraethylazanium;hydrofluoride is sourced from PubChem (CID 161199074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).