(1R,3S,5R)-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid

C25H30F8N4O4 — CID 135318080

IUPAC(1R,3S,5R)-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCCC=CC(F)(F)C(=O)NC[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N[C@@H]1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29F5N4O2.C2HF3O2/c1-3-4-5-6-7-10-22(24,25)20(34)29-13-21-11-15(30-17(21)12-21)19(33)32-18-14(2)8-9-16(31-18)23(26,27)28;3-2(4,5)1(6)7/h7-10,15,17,30H,3-6,11-13H2,1-2H3,(H,29,34)(H,31,32,33);(H,6,7)/t15-,17+,21-;/m0./s1
InChIKeyQZJYRFPTKMJRNO-MABOYEEUSA-N
MW602.52 g/mol
LogP4.99
Rot. Bonds10

About (1R,3S,5R)-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid

(1R,3S,5R)-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 135318080) has the molecular formula C25H30F8N4O4 and a molecular weight of 602.52 g/mol. Its IUPAC name is (1R,3S,5R)-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,3S,5R)-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID135318080
Molecular FormulaC25H30F8N4O4
Molecular Weight602.52 g/mol
Exact Mass602.21
IUPAC Name(1R,3S,5R)-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCCC=CC(F)(F)C(=O)NC[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N[C@@H]1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29F5N4O2.C2HF3O2/c1-3-4-5-6-7-10-22(24,25)20(34)29-13-21-11-15(30-17(21)12-21)19(33)32-18-14(2)8-9-16(31-18)23(26,27)28;3-2(4,5)1(6)7/h7-10,15,17,30H,3-6,11-13H2,1-2H3,(H,29,34)(H,31,32,33);(H,6,7)/t15-,17+,21-;/m0./s1
InChIKeyQZJYRFPTKMJRNO-MABOYEEUSA-N
XLogP4.99
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.52
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,3S,5R)-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid (CID 135318080) is (1R,3S,5R)-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,3S,5R)-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,3S,5R)-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid is CCCCCC=CC(F)(F)C(=O)NC[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N[C@@H]1C2.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,3S,5R)-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QZJYRFPTKMJRNO-MABOYEEUSA-N. The full InChI is InChI=1S/C23H29F5N4O2.C2HF3O2/c1-3-4-5-6-7-10-22(24,25)20(34)29-13-21-11-15(30-17(21)12-21)19(33)32-18-14(2)8-9-16(31-18)23(26,27)28;3-2(4,5)1(6)7/h7-10,15,17,30H,3-6,11-13H2,1-2H3,(H,29,34)(H,31,32,33);(H,6,7)/t15-,17+,21-;/m0./s1.
What are the key properties of (1R,3S,5R)-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
(1R,3S,5R)-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 602.52 g/mol, XLogP of 4.99, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135318080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).