N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

C22H19F4N3O3 — CID 162711417

IUPACN-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C2CC2)n1)C12CC1(c1ccnc(F)c1)C1OC2CC1O
InChIInChI=1S/C22H19F4N3O3/c23-16-6-11(3-4-27-16)20-9-21(20,15-8-14(30)18(20)32-15)19(31)29-17-7-12(22(24,25)26)5-13(28-17)10-1-2-10/h3-7,10,14-15,18,30H,1-2,8-9H2,(H,28,29,31)
InChIKeyAFDZKCPURGFXAI-UHFFFAOYSA-N
MW449.40 g/mol
LogP3.31
Rot. Bonds4

About N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711417) has the molecular formula C22H19F4N3O3 and a molecular weight of 449.40 g/mol. Its IUPAC name is N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound NameN-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID162711417
Molecular FormulaC22H19F4N3O3
Molecular Weight449.40 g/mol
Exact Mass449.14
IUPAC NameN-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C2CC2)n1)C12CC1(c1ccnc(F)c1)C1OC2CC1O
InChIInChI=1S/C22H19F4N3O3/c23-16-6-11(3-4-27-16)20-9-21(20,15-8-14(30)18(20)32-15)19(31)29-17-7-12(22(24,25)26)5-13(28-17)10-1-2-10/h3-7,10,14-15,18,30H,1-2,8-9H2,(H,28,29,31)
InChIKeyAFDZKCPURGFXAI-UHFFFAOYSA-N
XLogP3.31
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The IUPAC name of N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711417) is N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.
What is the SMILES notation for N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The canonical SMILES for N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C2CC2)n1)C12CC1(c1ccnc(F)c1)C1OC2CC1O.
What is the InChIKey of N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is AFDZKCPURGFXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O3/c23-16-6-11(3-4-27-16)20-9-21(20,15-8-14(30)18(20)32-15)19(31)29-17-7-12(22(24,25)26)5-13(28-17)10-1-2-10/h3-7,10,14-15,18,30H,1-2,8-9H2,(H,28,29,31).
What are the key properties of N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 449.40 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).