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

C30H25F7N6O4 — CID 87662174

IUPAC[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine
SMILESFc1ccc2nc(N[C@@H]3CCNC3)oc2c1F.O=C(c1ccccc1OC(F)(F)F)N1CC[C@@H](Nc2nc3ccc(F)c(F)c3o2)C1
InChIInChI=1S/C19H14F5N3O3.C11H11F2N3O/c20-12-5-6-13-16(15(12)21)29-18(26-13)25-10-7-8-27(9-10)17(28)11-3-1-2-4-14(11)30-19(22,23)24;12-7-1-2-8-10(9(7)13)17-11(16-8)15-6-3-4-14-5-6/h1-6,10H,7-9H2,(H,25,26);1-2,6,14H,3-5H2,(H,15,16)/t10-;6-/m11/s1
InChIKeyFQOVYDKIDSSVKQ-XVXNZIITSA-N
MW666.55 g/mol
LogP6.21
Rot. Bonds6

About [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)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]-[2-(trifluoromethoxy)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine (PubChem CID 87662174) has the molecular formula C30H25F7N6O4 and a molecular weight of 666.55 g/mol. Its IUPAC name is [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)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]-[2-(trifluoromethoxy)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine
PubChem CID87662174
Molecular FormulaC30H25F7N6O4
Molecular Weight666.55 g/mol
Exact Mass666.18
IUPAC Name[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine
SMILESFc1ccc2nc(N[C@@H]3CCNC3)oc2c1F.O=C(c1ccccc1OC(F)(F)F)N1CC[C@@H](Nc2nc3ccc(F)c(F)c3o2)C1
InChIInChI=1S/C19H14F5N3O3.C11H11F2N3O/c20-12-5-6-13-16(15(12)21)29-18(26-13)25-10-7-8-27(9-10)17(28)11-3-1-2-4-14(11)30-19(22,23)24;12-7-1-2-8-10(9(7)13)17-11(16-8)15-6-3-4-14-5-6/h1-6,10H,7-9H2,(H,25,26);1-2,6,14H,3-5H2,(H,15,16)/t10-;6-/m11/s1
InChIKeyFQOVYDKIDSSVKQ-XVXNZIITSA-N
XLogP6.21
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.55
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 42642180
[3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 67043022
[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 42641277
[3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-ethoxyphenyl)methanone
CID 68971812
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 172646299
[3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 68972237
[3-[(6,7-difluoroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 74829936
[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;6-fluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1,3-benzothiazol-2-amine
CID 158187288
2-chloro-6-fluoro-1,3-benzothiazole;[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 158145698
[3-[(7-chloroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 74834650
(4-hydroxypiperidin-1-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 111463148
[3-(4-fluorophenyl)azepan-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 121146325

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)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]-[2-(trifluoromethoxy)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine (CID 87662174) is [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)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]-[2-(trifluoromethoxy)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]-[2-(trifluoromethoxy)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine is Fc1ccc2nc(N[C@@H]3CCNC3)oc2c1F.O=C(c1ccccc1OC(F)(F)F)N1CC[C@@H](Nc2nc3ccc(F)c(F)c3o2)C1.
What is the InChIKey of [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine?
The InChIKey is FQOVYDKIDSSVKQ-XVXNZIITSA-N. The full InChI is InChI=1S/C19H14F5N3O3.C11H11F2N3O/c20-12-5-6-13-16(15(12)21)29-18(26-13)25-10-7-8-27(9-10)17(28)11-3-1-2-4-14(11)30-19(22,23)24;12-7-1-2-8-10(9(7)13)17-11(16-8)15-6-3-4-14-5-6/h1-6,10H,7-9H2,(H,25,26);1-2,6,14H,3-5H2,(H,15,16)/t10-;6-/m11/s1.
What are the key properties of [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)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]-[2-(trifluoromethoxy)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine has a molecular weight of 666.55 g/mol, XLogP of 6.21, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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]-[2-(trifluoromethoxy)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 87662174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).