(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

C23H29F5N4O2 — CID 135318081

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
SMILESCCCCCC=CC(F)(F)C(=O)NC[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N[C@@H]1C2
InChIInChI=1S/C23H29F5N4O2/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/h7-10,15,17,30H,3-6,11-13H2,1-2H3,(H,29,34)(H,31,32,33)/t15-,17+,21-/m0/s1
InChIKeyVRIOKILVVWXBCP-XPIZARPCSA-N
MW488.50 g/mol
LogP4.36
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

(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 (PubChem CID 135318081) has the molecular formula C23H29F5N4O2 and a molecular weight of 488.50 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.

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
PubChem CID135318081
Molecular FormulaC23H29F5N4O2
Molecular Weight488.50 g/mol
Exact Mass488.22
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
SMILESCCCCCC=CC(F)(F)C(=O)NC[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N[C@@H]1C2
InChIInChI=1S/C23H29F5N4O2/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/h7-10,15,17,30H,3-6,11-13H2,1-2H3,(H,29,34)(H,31,32,33)/t15-,17+,21-/m0/s1
InChIKeyVRIOKILVVWXBCP-XPIZARPCSA-N
XLogP4.36
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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?
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 (CID 135318081) 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.
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?
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 is CCCCCC=CC(F)(F)C(=O)NC[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N[C@@H]1C2.
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?
The InChIKey is VRIOKILVVWXBCP-XPIZARPCSA-N. The full InChI is InChI=1S/C23H29F5N4O2/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/h7-10,15,17,30H,3-6,11-13H2,1-2H3,(H,29,34)(H,31,32,33)/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?
(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 has a molecular weight of 488.50 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 135318081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).