5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid

C21H21F3N4O5 — CID 175908991

IUPAC5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cc(C#N)ccc3OC3CC3)o2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N4O3.C2HF3O2/c1-11-6-13(9-21-11)23-18(24)19-22-10-17(26-19)15-7-12(8-20)2-5-16(15)25-14-3-4-14;3-2(4,5)1(6)7/h2,5,7,10-11,13-14,21H,3-4,6,9H2,1H3,(H,23,24);(H,6,7)/t11-,13-;/m1./s1
InChIKeyDVXRVEUJFMURIO-LOCPCMAASA-N
MW466.42 g/mol
LogP2.87
Rot. Bonds5

About 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175908991) has the molecular formula C21H21F3N4O5 and a molecular weight of 466.42 g/mol. Its IUPAC name is 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175908991
Molecular FormulaC21H21F3N4O5
Molecular Weight466.42 g/mol
Exact Mass466.15
IUPAC Name5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cc(C#N)ccc3OC3CC3)o2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N4O3.C2HF3O2/c1-11-6-13(9-21-11)23-18(24)19-22-10-17(26-19)15-7-12(8-20)2-5-16(15)25-14-3-4-14;3-2(4,5)1(6)7/h2,5,7,10-11,13-14,21H,3-4,6,9H2,1H3,(H,23,24);(H,6,7)/t11-,13-;/m1./s1
InChIKeyDVXRVEUJFMURIO-LOCPCMAASA-N
XLogP2.87
TPSA137.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 175908991) is 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is C[C@@H]1C[C@@H](NC(=O)c2ncc(-c3cc(C#N)ccc3OC3CC3)o2)CN1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DVXRVEUJFMURIO-LOCPCMAASA-N. The full InChI is InChI=1S/C19H20N4O3.C2HF3O2/c1-11-6-13(9-21-11)23-18(24)19-22-10-17(26-19)15-7-12(8-20)2-5-16(15)25-14-3-4-14;3-2(4,5)1(6)7/h2,5,7,10-11,13-14,21H,3-4,6,9H2,1H3,(H,23,24);(H,6,7)/t11-,13-;/m1./s1.
What are the key properties of 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 466.42 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyano-2-cyclopropyloxyphenyl)-N-[(3R,5R)-5-methylpyrrolidin-3-yl]-1,3-oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175908991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).