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

C29H33F5N4O2 — CID 169126702

IUPACN-[(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
SMILESC[C@@H](NC(=O)c1cn(C2CC23CCC(F)(F)CC3)c(=O)cc1NC1[C@H]2CN(C)C[C@@H]12)c1cccc(C(F)F)c1F
InChIInChI=1S/C29H33F5N4O2/c1-15(16-4-3-5-17(24(16)30)26(31)32)35-27(40)20-14-38(22-11-28(22)6-8-29(33,34)9-7-28)23(39)10-21(20)36-25-18-12-37(2)13-19(18)25/h3-5,10,14-15,18-19,22,25-26,36H,6-9,11-13H2,1-2H3,(H,35,40)/t15-,18-,19+,22?,25?/m1/s1
InChIKeyUXSMSZPIFIXKNL-NDYIFAGHSA-N
MW564.60 g/mol
LogP5.53
Rot. Bonds7

About 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

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 (PubChem CID 169126702) has the molecular formula C29H33F5N4O2 and a molecular weight of 564.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID169126702
Molecular FormulaC29H33F5N4O2
Molecular Weight564.60 g/mol
Exact Mass564.25
IUPAC NameN-[(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
SMILESC[C@@H](NC(=O)c1cn(C2CC23CCC(F)(F)CC3)c(=O)cc1NC1[C@H]2CN(C)C[C@@H]12)c1cccc(C(F)F)c1F
InChIInChI=1S/C29H33F5N4O2/c1-15(16-4-3-5-17(24(16)30)26(31)32)35-27(40)20-14-38(22-11-28(22)6-8-29(33,34)9-7-28)23(39)10-21(20)36-25-18-12-37(2)13-19(18)25/h3-5,10,14-15,18-19,22,25-26,36H,6-9,11-13H2,1-2H3,(H,35,40)/t15-,18-,19+,22?,25?/m1/s1
InChIKeyUXSMSZPIFIXKNL-NDYIFAGHSA-N
XLogP5.53
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
(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
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]-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-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-[(4S)-2,2-dimethyloxan-4-yl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide
CID 169126692
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(2R)-6,6-difluorospiro[2.5]octan-2-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
CID 174223741

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](NC(=O)c1cn(C2CC23CCC(F)(F)CC3)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]-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?
The InChIKey is UXSMSZPIFIXKNL-NDYIFAGHSA-N. The full InChI is InChI=1S/C29H33F5N4O2/c1-15(16-4-3-5-17(24(16)30)26(31)32)35-27(40)20-14-38(22-11-28(22)6-8-29(33,34)9-7-28)23(39)10-21(20)36-25-18-12-37(2)13-19(18)25/h3-5,10,14-15,18-19,22,25-26,36H,6-9,11-13H2,1-2H3,(H,35,40)/t15-,18-,19+,22?,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 564.60 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169126702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).