N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]-6-oxopyridine-3-carboxamide

C26H29F3N4O3 — CID 169127041

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]-6-oxopyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn([C@]23COC[C@H]2C3)c(=O)cc1NC1[C@H]2CN(C)C[C@@H]12)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H29F3N4O3/c1-13(15-4-3-5-16(22(15)27)24(28)29)30-25(35)19-10-33(26-7-14(26)11-36-12-26)21(34)6-20(19)31-23-17-8-32(2)9-18(17)23/h3-6,10,13-14,17-18,23-24,31H,7-9,11-12H2,1-2H3,(H,30,35)/t13-,14-,17-,18+,23?,26-/m1/s1
InChIKeyJUGBQZDEMGVTJZ-JTVOSIFKSA-N
MW502.54 g/mol
LogP3.13
Rot. Bonds7

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]-6-oxopyridine-3-carboxamide

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]-6-oxopyridine-3-carboxamide (PubChem CID 169127041) has the molecular formula C26H29F3N4O3 and a molecular weight of 502.54 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]-6-oxopyridine-3-carboxamide
PubChem CID169127041
Molecular FormulaC26H29F3N4O3
Molecular Weight502.54 g/mol
Exact Mass502.22
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]-6-oxopyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn([C@]23COC[C@H]2C3)c(=O)cc1NC1[C@H]2CN(C)C[C@@H]12)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H29F3N4O3/c1-13(15-4-3-5-16(22(15)27)24(28)29)30-25(35)19-10-33(26-7-14(26)11-36-12-26)21(34)6-20(19)31-23-17-8-32(2)9-18(17)23/h3-6,10,13-14,17-18,23-24,31H,7-9,11-12H2,1-2H3,(H,30,35)/t13-,14-,17-,18+,23?,26-/m1/s1
InChIKeyJUGBQZDEMGVTJZ-JTVOSIFKSA-N
XLogP3.13
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]-6-oxopyridine-3-carboxamide with MolForge

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Related Compounds

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]-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
(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-(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-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide
CID 169321658
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-(6,6-difluorospiro[2.5]octan-2-yl)-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide
CID 169126702
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-cyano-2-fluorophenyl)ethyl]-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide
CID 169126740
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
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-[(3S)-3-methyloxolan-3-yl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide
CID 169127016
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 N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]-6-oxopyridine-3-carboxamide?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]-6-oxopyridine-3-carboxamide (CID 169127041) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]-6-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]-6-oxopyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]-6-oxopyridine-3-carboxamide is C[C@@H](NC(=O)c1cn([C@]23COC[C@H]2C3)c(=O)cc1NC1[C@H]2CN(C)C[C@@H]12)c1cccc(C(F)F)c1F.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]-6-oxopyridine-3-carboxamide?
The InChIKey is JUGBQZDEMGVTJZ-JTVOSIFKSA-N. The full InChI is InChI=1S/C26H29F3N4O3/c1-13(15-4-3-5-16(22(15)27)24(28)29)30-25(35)19-10-33(26-7-14(26)11-36-12-26)21(34)6-20(19)31-23-17-8-32(2)9-18(17)23/h3-6,10,13-14,17-18,23-24,31H,7-9,11-12H2,1-2H3,(H,30,35)/t13-,14-,17-,18+,23?,26-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]-6-oxopyridine-3-carboxamide?
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]-6-oxopyridine-3-carboxamide has a molecular weight of 502.54 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 169127041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).