2-fluoro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-1-[3-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]methyl]phenyl]pyridin-1-ium-3-carboxamide

C43H47F4N6O2+ — CID 91327491

IUPAC2-fluoro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-1-[3-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]methyl]phenyl]pyridin-1-ium-3-carboxamide
SMILESCN1CC2CCC1(C(NC(=O)c1ccc[n+](-c3cccc(C(NC(=O)c4ncccc4C(F)(F)F)C45CCC(CC4)CN5C)c3)c1F)c1ccccc1)CC2
InChIInChI=1S/C43H46F4N6O2/c1-51-26-28-15-19-41(51,20-16-28)36(30-9-4-3-5-10-30)49-39(54)33-13-8-24-53(38(33)44)32-12-6-11-31(25-32)37(42-21-17-29(18-22-42)27-52(42)2)50-40(55)35-34(43(45,46)47)14-7-23-48-35/h3-14,23-25,28-29,36-37H,15-22,26-27H2,1-2H3,(H-,49,50,54,55)/p+1
InChIKeySRJULJWOMUGHPR-UHFFFAOYSA-O
MW755.88 g/mol
LogP7.21
Rot. Bonds9

About 2-fluoro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-1-[3-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]methyl]phenyl]pyridin-1-ium-3-carboxamide

2-fluoro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-1-[3-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]methyl]phenyl]pyridin-1-ium-3-carboxamide (PubChem CID 91327491) has the molecular formula C43H47F4N6O2+ and a molecular weight of 755.88 g/mol. Its IUPAC name is 2-fluoro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-1-[3-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]methyl]phenyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-1-[3-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]methyl]phenyl]pyridin-1-ium-3-carboxamide
PubChem CID91327491
Molecular FormulaC43H47F4N6O2+
Molecular Weight755.88 g/mol
Exact Mass755.37
IUPAC Name2-fluoro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-1-[3-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]methyl]phenyl]pyridin-1-ium-3-carboxamide
SMILESCN1CC2CCC1(C(NC(=O)c1ccc[n+](-c3cccc(C(NC(=O)c4ncccc4C(F)(F)F)C45CCC(CC4)CN5C)c3)c1F)c1ccccc1)CC2
InChIInChI=1S/C43H46F4N6O2/c1-51-26-28-15-19-41(51,20-16-28)36(30-9-4-3-5-10-30)49-39(54)33-13-8-24-53(38(33)44)32-12-6-11-31(25-32)37(42-21-17-29(18-22-42)27-52(42)2)50-40(55)35-34(43(45,46)47)14-7-23-48-35/h3-14,23-25,28-29,36-37H,15-22,26-27H2,1-2H3,(H-,49,50,54,55)/p+1
InChIKeySRJULJWOMUGHPR-UHFFFAOYSA-O
XLogP7.21
TPSA81.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.88
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-fluoro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-1-[3-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]methyl]phenyl]pyridin-1-ium-3-carboxamide with MolForge

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Related Compounds

N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-(fluoro(4-fluorophenyl)methyl) piperidine-1-carbonyl)picolinamide
CID 66710312
N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-(4-fluorobenzyl)-3,3-dimethylpiperazine-1-carbonyl)picolinamide
CID 66710341
(3-(4-(((3R,5S)-3,5-dimethylpiperazin-1-yl)methyl)phenyl)pyridin-2-yl)(4-(4-fluorophenylamino)piperidin-1-yl)methanone
CID 16040587
[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-3-fluorophenyl]-2-pyridinyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
CID 16040939
[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-(3-fluoroanilino)piperidin-1-yl]methanone
CID 16040940
[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-fluorophenyl]-2-pyridinyl]-[4-(3-fluoroanilino)piperidin-1-yl]methanone
CID 16040941
[4-(3,4-difluoroanilino)piperidin-1-yl]-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]methanone
CID 16041119
[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-(2-fluoroanilino)piperidin-1-yl]methanone
CID 16041483
5-(4-benzylpiperazine-1-carbonyl)-N-(1-benzylpiperidin-4-yl)picolinamide
CID 56650667
N-(1-(cyclohexanecarbonyl) piperidin-4-yl)-5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamide
CID 56652371
N-(1-(benzoyl)piperidin-4-yl)-5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamide
CID 56652372
5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)-N-(1-(1-phenylethyl)piperidin-4-yl)picolinamide
CID 56652713

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-1-[3-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]methyl]phenyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 2-fluoro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-1-[3-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]methyl]phenyl]pyridin-1-ium-3-carboxamide (CID 91327491) is 2-fluoro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-1-[3-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]methyl]phenyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 2-fluoro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-1-[3-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]methyl]phenyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 2-fluoro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-1-[3-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]methyl]phenyl]pyridin-1-ium-3-carboxamide is CN1CC2CCC1(C(NC(=O)c1ccc[n+](-c3cccc(C(NC(=O)c4ncccc4C(F)(F)F)C45CCC(CC4)CN5C)c3)c1F)c1ccccc1)CC2.
What is the InChIKey of 2-fluoro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-1-[3-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]methyl]phenyl]pyridin-1-ium-3-carboxamide?
The InChIKey is SRJULJWOMUGHPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H46F4N6O2/c1-51-26-28-15-19-41(51,20-16-28)36(30-9-4-3-5-10-30)49-39(54)33-13-8-24-53(38(33)44)32-12-6-11-31(25-32)37(42-21-17-29(18-22-42)27-52(42)2)50-40(55)35-34(43(45,46)47)14-7-23-48-35/h3-14,23-25,28-29,36-37H,15-22,26-27H2,1-2H3,(H-,49,50,54,55)/p+1.
What are the key properties of 2-fluoro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-1-[3-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]methyl]phenyl]pyridin-1-ium-3-carboxamide?
2-fluoro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-1-[3-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]methyl]phenyl]pyridin-1-ium-3-carboxamide has a molecular weight of 755.88 g/mol, XLogP of 7.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]-1-[3-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]methyl]phenyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 91327491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).