2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-5-(azetidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluorobenzamide

C26H30F4N4O — CID 170630296

IUPAC2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-5-(azetidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluorobenzamide
SMILESC[C@@H](NC(=O)c1cc(N2CCC2)c(F)cc1N[C@H]1CN2CCC1CC2)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H30F4N4O/c1-15(17-4-2-5-18(24(17)28)25(29)30)31-26(35)19-12-23(34-8-3-9-34)20(27)13-21(19)32-22-14-33-10-6-16(22)7-11-33/h2,4-5,12-13,15-16,22,25,32H,3,6-11,14H2,1H3,(H,31,35)/t15-,22+/m1/s1
InChIKeyFWWFKLLZUHKLQP-QRQCRPRQSA-N
MW490.55 g/mol
LogP5.11
Rot. Bonds7

About 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-5-(azetidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluorobenzamide

2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-5-(azetidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluorobenzamide (PubChem CID 170630296) has the molecular formula C26H30F4N4O and a molecular weight of 490.55 g/mol. Its IUPAC name is 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-5-(azetidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-5-(azetidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluorobenzamide
PubChem CID170630296
Molecular FormulaC26H30F4N4O
Molecular Weight490.55 g/mol
Exact Mass490.24
IUPAC Name2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-5-(azetidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluorobenzamide
SMILESC[C@@H](NC(=O)c1cc(N2CCC2)c(F)cc1N[C@H]1CN2CCC1CC2)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H30F4N4O/c1-15(17-4-2-5-18(24(17)28)25(29)30)31-26(35)19-12-23(34-8-3-9-34)20(27)13-21(19)32-22-14-33-10-6-16(22)7-11-33/h2,4-5,12-13,15-16,22,25,32H,3,6-11,14H2,1H3,(H,31,35)/t15-,22+/m1/s1
InChIKeyFWWFKLLZUHKLQP-QRQCRPRQSA-N
XLogP5.11
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-5-(azetidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluorobenzamide with MolForge

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Related Compounds

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-morpholin-4-yl-2-(piperidin-4-ylamino)benzamide
CID 176888794
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-5-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)benzamide
CID 176888795
4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-N-[(1R)-1-[2-fluoro-3-(1-phosphanylethyl)phenyl]ethyl]-1-[1-[fluoro(phosphanyl)methyl]cyclopropyl]-6-oxopyridine-3-carboxamide
CID 170361647
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]benzamide
CID 170630289
2-amino-4-(difluoromethyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-morpholin-4-ylbenzamide
CID 170630178
1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-oxopyridine-3-carboxamide
CID 169321517
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-6-oxopyridine-3-carboxamide
CID 169126705
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-2-[(1-methylpiperidin-4-yl)amino]benzamide
CID 176888777
1-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.1]heptan-6-yl]amino]-6-oxopyridine-3-carboxamide
CID 169126731
1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3S)-4-fluoro-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-oxopyridine-3-carboxamide
CID 169321731
(1S,5R)-6-[[1-(1-bicyclo[1.1.1]pentanyl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2-oxo-4-pyridinyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170311725
1-(2,2-difluorocyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-6-oxopyridine-3-carboxamide
CID 169321647

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-5-(azetidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluorobenzamide?
The IUPAC name of 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-5-(azetidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluorobenzamide (CID 170630296) is 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-5-(azetidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-5-(azetidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluorobenzamide?
The canonical SMILES for 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-5-(azetidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluorobenzamide is C[C@@H](NC(=O)c1cc(N2CCC2)c(F)cc1N[C@H]1CN2CCC1CC2)c1cccc(C(F)F)c1F.
What is the InChIKey of 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-5-(azetidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluorobenzamide?
The InChIKey is FWWFKLLZUHKLQP-QRQCRPRQSA-N. The full InChI is InChI=1S/C26H30F4N4O/c1-15(17-4-2-5-18(24(17)28)25(29)30)31-26(35)19-12-23(34-8-3-9-34)20(27)13-21(19)32-22-14-33-10-6-16(22)7-11-33/h2,4-5,12-13,15-16,22,25,32H,3,6-11,14H2,1H3,(H,31,35)/t15-,22+/m1/s1.
What are the key properties of 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-5-(azetidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluorobenzamide?
2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-5-(azetidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluorobenzamide has a molecular weight of 490.55 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-5-(azetidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 170630296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).