N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-ethoxy-2-pyridinyl]-1-methyl-2-oxo-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]pyridine-3-carboxamide;molecular hydrogen

C31H36F2N6O5 — CID 176972407

IUPACN-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-ethoxy-2-pyridinyl]-1-methyl-2-oxo-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]pyridine-3-carboxamide;molecular hydrogen
SMILESCCOc1cc(-c2ccc(C#N)cc2C(=O)N2CC(F)(F)C2)cc(NC(=O)c2cc(CNC[C@@H]3CCCO3)cn(C)c2=O)n1.[H][H].[H][H]
InChIInChI=1S/C31H32F2N6O5.2H2/c1-3-43-27-12-21(23-7-6-19(13-34)9-24(23)30(42)39-17-31(32,33)18-39)11-26(36-27)37-28(40)25-10-20(16-38(2)29(25)41)14-35-15-22-5-4-8-44-22;;/h6-7,9-12,16,22,35H,3-5,8,14-15,17-18H2,1-2H3,(H,36,37,40);2*1H/t22-;;/m0../s1
InChIKeyLWAVGNUZNFPSHH-IKXQUJFKSA-N
MW610.66 g/mol
LogP3.82
Rot. Bonds10

About N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-ethoxy-2-pyridinyl]-1-methyl-2-oxo-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]pyridine-3-carboxamide;molecular hydrogen

N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-ethoxy-2-pyridinyl]-1-methyl-2-oxo-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]pyridine-3-carboxamide;molecular hydrogen (PubChem CID 176972407) has the molecular formula C31H36F2N6O5 and a molecular weight of 610.66 g/mol. Its IUPAC name is N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-ethoxy-2-pyridinyl]-1-methyl-2-oxo-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]pyridine-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-ethoxy-2-pyridinyl]-1-methyl-2-oxo-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]pyridine-3-carboxamide;molecular hydrogen
PubChem CID176972407
Molecular FormulaC31H36F2N6O5
Molecular Weight610.66 g/mol
Exact Mass610.27
IUPAC NameN-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-ethoxy-2-pyridinyl]-1-methyl-2-oxo-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]pyridine-3-carboxamide;molecular hydrogen
SMILESCCOc1cc(-c2ccc(C#N)cc2C(=O)N2CC(F)(F)C2)cc(NC(=O)c2cc(CNC[C@@H]3CCCO3)cn(C)c2=O)n1.[H][H].[H][H]
InChIInChI=1S/C31H32F2N6O5.2H2/c1-3-43-27-12-21(23-7-6-19(13-34)9-24(23)30(42)39-17-31(32,33)18-39)11-26(36-27)37-28(40)25-10-20(16-38(2)29(25)41)14-35-15-22-5-4-8-44-22;;/h6-7,9-12,16,22,35H,3-5,8,14-15,17-18H2,1-2H3,(H,36,37,40);2*1H/t22-;;/m0../s1
InChIKeyLWAVGNUZNFPSHH-IKXQUJFKSA-N
XLogP3.82
TPSA138.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.66
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-ethoxy-2-pyridinyl]-1-methyl-2-oxo-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]pyridine-3-carboxamide;molecular hydrogen with MolForge

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Related Compounds

N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-methyl-5-[[[(2S)-oxan-2-yl]methylamino]methyl]-2-oxopyridine-3-carboxamide
CID 176972337
N-[4-[4-cyano-2-(3-fluoroazetidine-1-carbonyl)phenyl]-6-propan-2-yloxy-2-pyridinyl]-1-methyl-2-oxo-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]pyridine-3-carboxamide
CID 176972758
1-cyclopropyl-N-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide;ethane
CID 176972474
1-cyclopropyl-N-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-hydroxy-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]-2H-pyridine-3-carboxamide
CID 176972738
N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide;2,3-dihydro-1,4-dioxine
CID 176972606
4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile
CID 1439821
5-[[[(1S)-1-cyclobutylethyl]amino]methyl]-1-cyclopropyl-N-[4-[2-(3-fluoroazetidine-1-carbonyl)-4-methylphenyl]-6-propan-2-yloxy-2-pyridinyl]-2-oxopyridine-3-carboxamide
CID 176972335
3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile
CID 43199304
2-(4-cyano-2-methoxyphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2492539
N-[[4-(2-methoxyethoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 54797689
N-(3-cyanophenyl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109365824
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 62096486

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-ethoxy-2-pyridinyl]-1-methyl-2-oxo-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]pyridine-3-carboxamide;molecular hydrogen?
The IUPAC name of N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-ethoxy-2-pyridinyl]-1-methyl-2-oxo-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]pyridine-3-carboxamide;molecular hydrogen (CID 176972407) is N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-ethoxy-2-pyridinyl]-1-methyl-2-oxo-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]pyridine-3-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-ethoxy-2-pyridinyl]-1-methyl-2-oxo-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]pyridine-3-carboxamide;molecular hydrogen?
The canonical SMILES for N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-ethoxy-2-pyridinyl]-1-methyl-2-oxo-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]pyridine-3-carboxamide;molecular hydrogen is CCOc1cc(-c2ccc(C#N)cc2C(=O)N2CC(F)(F)C2)cc(NC(=O)c2cc(CNC[C@@H]3CCCO3)cn(C)c2=O)n1.[H][H].[H][H].
What is the InChIKey of N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-ethoxy-2-pyridinyl]-1-methyl-2-oxo-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]pyridine-3-carboxamide;molecular hydrogen?
The InChIKey is LWAVGNUZNFPSHH-IKXQUJFKSA-N. The full InChI is InChI=1S/C31H32F2N6O5.2H2/c1-3-43-27-12-21(23-7-6-19(13-34)9-24(23)30(42)39-17-31(32,33)18-39)11-26(36-27)37-28(40)25-10-20(16-38(2)29(25)41)14-35-15-22-5-4-8-44-22;;/h6-7,9-12,16,22,35H,3-5,8,14-15,17-18H2,1-2H3,(H,36,37,40);2*1H/t22-;;/m0../s1.
What are the key properties of N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-ethoxy-2-pyridinyl]-1-methyl-2-oxo-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]pyridine-3-carboxamide;molecular hydrogen?
N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-ethoxy-2-pyridinyl]-1-methyl-2-oxo-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]pyridine-3-carboxamide;molecular hydrogen has a molecular weight of 610.66 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-ethoxy-2-pyridinyl]-1-methyl-2-oxo-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]pyridine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 176972407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).