[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine

C31H27F7N6O3 — CID 87661682

IUPAC[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine
SMILESCc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](Nc3nc4ccc(F)c(F)c4o3)C2)c1.Fc1ccc2nc(N[C@@H]3CCNC3)oc2c1F
InChIInChI=1S/C20H16F5N3O2.C11H11F2N3O/c1-10-2-3-13(20(23,24)25)12(8-10)18(29)28-7-6-11(9-28)26-19-27-15-5-4-14(21)16(22)17(15)30-19;12-7-1-2-8-10(9(7)13)17-11(16-8)15-6-3-4-14-5-6/h2-5,8,11H,6-7,9H2,1H3,(H,26,27);1-2,6,14H,3-5H2,(H,15,16)/t11-;6-/m11/s1
InChIKeyUFGQGQVNQMLYMF-FHCDYNDRSA-N
MW664.58 g/mol
LogP6.64
Rot. Bonds5

About [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine

[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine (PubChem CID 87661682) has the molecular formula C31H27F7N6O3 and a molecular weight of 664.58 g/mol. Its IUPAC name is [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine
PubChem CID87661682
Molecular FormulaC31H27F7N6O3
Molecular Weight664.58 g/mol
Exact Mass664.20
IUPAC Name[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine
SMILESCc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](Nc3nc4ccc(F)c(F)c4o3)C2)c1.Fc1ccc2nc(N[C@@H]3CCNC3)oc2c1F
InChIInChI=1S/C20H16F5N3O2.C11H11F2N3O/c1-10-2-3-13(20(23,24)25)12(8-10)18(29)28-7-6-11(9-28)26-19-27-15-5-4-14(21)16(22)17(15)30-19;12-7-1-2-8-10(9(7)13)17-11(16-8)15-6-3-4-14-5-6/h2-5,8,11H,6-7,9H2,1H3,(H,26,27);1-2,6,14H,3-5H2,(H,15,16)/t11-;6-/m11/s1
InChIKeyUFGQGQVNQMLYMF-FHCDYNDRSA-N
XLogP6.64
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.58
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine (CID 87661682) is [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine is Cc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](Nc3nc4ccc(F)c(F)c4o3)C2)c1.Fc1ccc2nc(N[C@@H]3CCNC3)oc2c1F.
What is the InChIKey of [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine?
The InChIKey is UFGQGQVNQMLYMF-FHCDYNDRSA-N. The full InChI is InChI=1S/C20H16F5N3O2.C11H11F2N3O/c1-10-2-3-13(20(23,24)25)12(8-10)18(29)28-7-6-11(9-28)26-19-27-15-5-4-14(21)16(22)17(15)30-19;12-7-1-2-8-10(9(7)13)17-11(16-8)15-6-3-4-14-5-6/h2-5,8,11H,6-7,9H2,1H3,(H,26,27);1-2,6,14H,3-5H2,(H,15,16)/t11-;6-/m11/s1.
What are the key properties of [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine?
[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine has a molecular weight of 664.58 g/mol, XLogP of 6.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 87661682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).