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

C27H36F2N4O2P2 — CID 170361647

IUPAC4-[[(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
SMILESCC(P)c1cccc([C@@H](C)NC(=O)c2cn(C3(C(F)P)CC3)c(=O)cc2N[C@H]2CN3CCC2CC3)c1F
InChIInChI=1S/C27H36F2N4O2P2/c1-15(18-4-3-5-19(16(2)36)24(18)28)30-25(35)20-13-33(27(8-9-27)26(29)37)23(34)12-21(20)31-22-14-32-10-6-17(22)7-11-32/h3-5,12-13,15-17,22,26,31H,6-11,14,36-37H2,1-2H3,(H,30,35)/t15-,16?,22+,26?/m1/s1
InChIKeyPARRHOBQOOOTFS-FTNIHKBASA-N
MW548.56 g/mol
LogP4.58
Rot. Bonds8

About 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

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 (PubChem CID 170361647) has the molecular formula C27H36F2N4O2P2 and a molecular weight of 548.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID170361647
Molecular FormulaC27H36F2N4O2P2
Molecular Weight548.56 g/mol
Exact Mass548.23
IUPAC Name4-[[(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
SMILESCC(P)c1cccc([C@@H](C)NC(=O)c2cn(C3(C(F)P)CC3)c(=O)cc2N[C@H]2CN3CCC2CC3)c1F
InChIInChI=1S/C27H36F2N4O2P2/c1-15(18-4-3-5-19(16(2)36)24(18)28)30-25(35)20-13-33(27(8-9-27)26(29)37)23(34)12-21(20)31-22-14-32-10-6-17(22)7-11-32/h3-5,12-13,15-17,22,26,31H,6-11,14,36-37H2,1-2H3,(H,30,35)/t15-,16?,22+,26?/m1/s1
InChIKeyPARRHOBQOOOTFS-FTNIHKBASA-N
XLogP4.58
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.56
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-6-oxopyridine-3-carboxamide
CID 169126833
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
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
4-[[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]amino]-1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide
CID 169321523
1-[1-(difluoromethyl)cyclobutyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide
CID 169126687
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-[1-(fluoromethyl)cyclopropyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-6-oxopyridine-3-carboxamide
CID 169321663
(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
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-6-oxopyridine-3-carboxamide
CID 169321729
1-(3,3-difluoro-1-methylcyclobutyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide
CID 169321654

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(P)c1cccc([C@@H](C)NC(=O)c2cn(C3(C(F)P)CC3)c(=O)cc2N[C@H]2CN3CCC2CC3)c1F.
What is the InChIKey of 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?
The InChIKey is PARRHOBQOOOTFS-FTNIHKBASA-N. The full InChI is InChI=1S/C27H36F2N4O2P2/c1-15(18-4-3-5-19(16(2)36)24(18)28)30-25(35)20-13-33(27(8-9-27)26(29)37)23(34)12-21(20)31-22-14-32-10-6-17(22)7-11-32/h3-5,12-13,15-17,22,26,31H,6-11,14,36-37H2,1-2H3,(H,30,35)/t15-,16?,22+,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 548.56 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170361647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).