2-[1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-9H-fluoren-1-amine;5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxylic acid

C33H33F3N4O4 — CID 158638696

IUPAC2-[1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-9H-fluoren-1-amine;5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxylic acid
SMILESC[C@H](Oc1cc(C(=O)O)ncc1C1CC1)C(F)(F)F.Cc1nc(C(C)(c2ccc3c(c2N)Cc2ccccc2-3)C2CC2)no1
InChIInChI=1S/C21H21N3O.C12H12F3NO3/c1-12-23-20(24-25-12)21(2,14-7-8-14)18-10-9-16-15-6-4-3-5-13(15)11-17(16)19(18)22;1-6(12(13,14)15)19-10-4-9(11(17)18)16-5-8(10)7-2-3-7/h3-6,9-10,14H,7-8,11,22H2,1-2H3;4-7H,2-3H2,1H3,(H,17,18)/t;6-/m.0/s1
InChIKeyIACFRRGEDMVWFN-ZCMDIHMWSA-N
MW606.65 g/mol
LogP7.23
Rot. Bonds7

About 2-[1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-9H-fluoren-1-amine;5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxylic acid

2-[1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-9H-fluoren-1-amine;5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxylic acid (PubChem CID 158638696) has the molecular formula C33H33F3N4O4 and a molecular weight of 606.65 g/mol. Its IUPAC name is 2-[1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-9H-fluoren-1-amine;5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-[1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-9H-fluoren-1-amine;5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxylic acid
PubChem CID158638696
Molecular FormulaC33H33F3N4O4
Molecular Weight606.65 g/mol
Exact Mass606.25
IUPAC Name2-[1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-9H-fluoren-1-amine;5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxylic acid
SMILESC[C@H](Oc1cc(C(=O)O)ncc1C1CC1)C(F)(F)F.Cc1nc(C(C)(c2ccc3c(c2N)Cc2ccccc2-3)C2CC2)no1
InChIInChI=1S/C21H21N3O.C12H12F3NO3/c1-12-23-20(24-25-12)21(2,14-7-8-14)18-10-9-16-15-6-4-3-5-13(15)11-17(16)19(18)22;1-6(12(13,14)15)19-10-4-9(11(17)18)16-5-8(10)7-2-3-7/h3-6,9-10,14H,7-8,11,22H2,1-2H3;4-7H,2-3H2,1H3,(H,17,18)/t;6-/m.0/s1
InChIKeyIACFRRGEDMVWFN-ZCMDIHMWSA-N
XLogP7.23
TPSA124.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-9H-fluoren-1-amine;5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxylic acid?
The IUPAC name of 2-[1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-9H-fluoren-1-amine;5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxylic acid (CID 158638696) is 2-[1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-9H-fluoren-1-amine;5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxylic acid.
What is the SMILES notation for 2-[1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-9H-fluoren-1-amine;5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxylic acid?
The canonical SMILES for 2-[1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-9H-fluoren-1-amine;5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxylic acid is C[C@H](Oc1cc(C(=O)O)ncc1C1CC1)C(F)(F)F.Cc1nc(C(C)(c2ccc3c(c2N)Cc2ccccc2-3)C2CC2)no1.
What is the InChIKey of 2-[1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-9H-fluoren-1-amine;5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxylic acid?
The InChIKey is IACFRRGEDMVWFN-ZCMDIHMWSA-N. The full InChI is InChI=1S/C21H21N3O.C12H12F3NO3/c1-12-23-20(24-25-12)21(2,14-7-8-14)18-10-9-16-15-6-4-3-5-13(15)11-17(16)19(18)22;1-6(12(13,14)15)19-10-4-9(11(17)18)16-5-8(10)7-2-3-7/h3-6,9-10,14H,7-8,11,22H2,1-2H3;4-7H,2-3H2,1H3,(H,17,18)/t;6-/m.0/s1.
What are the key properties of 2-[1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-9H-fluoren-1-amine;5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxylic acid?
2-[1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-9H-fluoren-1-amine;5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxylic acid has a molecular weight of 606.65 g/mol, XLogP of 7.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-9H-fluoren-1-amine;5-cyclopropyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxylic acid is sourced from PubChem (CID 158638696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).