(2S)-2-[5-(3-methyl-2H-indazol-6-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile;(2S)-2-[5-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile

C39H31F3N8O3 — CID 130454709

IUPAC(2S)-2-[5-(3-methyl-2H-indazol-6-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile;(2S)-2-[5-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile
SMILESCc1[nH]nc2cc(-c3ccc4oc([C@@H]5CCCN5C#N)nc4c3)ccc12.N#CN1CCC[C@H]1c1nc2cc(-c3cccc(OC(F)(F)F)c3)ccc2o1
InChIInChI=1S/C20H17N5O.C19H14F3N3O2/c1-12-15-6-4-13(9-16(15)24-23-12)14-5-7-19-17(10-14)22-20(26-19)18-3-2-8-25(18)11-21;20-19(21,22)27-14-4-1-3-12(9-14)13-6-7-17-15(10-13)24-18(26-17)16-5-2-8-25(16)11-23/h4-7,9-10,18H,2-3,8H2,1H3,(H,23,24);1,3-4,6-7,9-10,16H,2,5,8H2/t18-;16-/m00/s1
InChIKeyCSUUXTGPLLOPAP-DWBCTQMISA-N
MW716.72 g/mol
LogP9.31
Rot. Bonds5

About (2S)-2-[5-(3-methyl-2H-indazol-6-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile;(2S)-2-[5-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile

(2S)-2-[5-(3-methyl-2H-indazol-6-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile;(2S)-2-[5-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile (PubChem CID 130454709) has the molecular formula C39H31F3N8O3 and a molecular weight of 716.72 g/mol. Its IUPAC name is (2S)-2-[5-(3-methyl-2H-indazol-6-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile;(2S)-2-[5-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[5-(3-methyl-2H-indazol-6-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile;(2S)-2-[5-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile
PubChem CID130454709
Molecular FormulaC39H31F3N8O3
Molecular Weight716.72 g/mol
Exact Mass716.25
IUPAC Name(2S)-2-[5-(3-methyl-2H-indazol-6-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile;(2S)-2-[5-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile
SMILESCc1[nH]nc2cc(-c3ccc4oc([C@@H]5CCCN5C#N)nc4c3)ccc12.N#CN1CCC[C@H]1c1nc2cc(-c3cccc(OC(F)(F)F)c3)ccc2o1
InChIInChI=1S/C20H17N5O.C19H14F3N3O2/c1-12-15-6-4-13(9-16(15)24-23-12)14-5-7-19-17(10-14)22-20(26-19)18-3-2-8-25(18)11-21;20-19(21,22)27-14-4-1-3-12(9-14)13-6-7-17-15(10-13)24-18(26-17)16-5-2-8-25(16)11-23/h4-7,9-10,18H,2-3,8H2,1H3,(H,23,24);1,3-4,6-7,9-10,16H,2,5,8H2/t18-;16-/m00/s1
InChIKeyCSUUXTGPLLOPAP-DWBCTQMISA-N
XLogP9.31
TPSA144.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.72
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(3-methyl-2H-indazol-6-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile;(2S)-2-[5-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of (2S)-2-[5-(3-methyl-2H-indazol-6-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile;(2S)-2-[5-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile (CID 130454709) is (2S)-2-[5-(3-methyl-2H-indazol-6-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile;(2S)-2-[5-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (2S)-2-[5-(3-methyl-2H-indazol-6-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile;(2S)-2-[5-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (2S)-2-[5-(3-methyl-2H-indazol-6-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile;(2S)-2-[5-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile is Cc1[nH]nc2cc(-c3ccc4oc([C@@H]5CCCN5C#N)nc4c3)ccc12.N#CN1CCC[C@H]1c1nc2cc(-c3cccc(OC(F)(F)F)c3)ccc2o1.
What is the InChIKey of (2S)-2-[5-(3-methyl-2H-indazol-6-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile;(2S)-2-[5-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile?
The InChIKey is CSUUXTGPLLOPAP-DWBCTQMISA-N. The full InChI is InChI=1S/C20H17N5O.C19H14F3N3O2/c1-12-15-6-4-13(9-16(15)24-23-12)14-5-7-19-17(10-14)22-20(26-19)18-3-2-8-25(18)11-21;20-19(21,22)27-14-4-1-3-12(9-14)13-6-7-17-15(10-13)24-18(26-17)16-5-2-8-25(16)11-23/h4-7,9-10,18H,2-3,8H2,1H3,(H,23,24);1,3-4,6-7,9-10,16H,2,5,8H2/t18-;16-/m00/s1.
What are the key properties of (2S)-2-[5-(3-methyl-2H-indazol-6-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile;(2S)-2-[5-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile?
(2S)-2-[5-(3-methyl-2H-indazol-6-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile;(2S)-2-[5-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile has a molecular weight of 716.72 g/mol, XLogP of 9.31, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(3-methyl-2H-indazol-6-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile;(2S)-2-[5-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130454709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).