(5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(2-methoxyethyl)phenyl]-3-methylimidazol-4-one

C23H26F3N3O3 — CID 71032940

IUPAC(5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(2-methoxyethyl)phenyl]-3-methylimidazol-4-one
SMILESCOCCc1cc([C@@]2(C3C=C(C4CC4)C(OC(F)F)=CC3)N=C(N)N(C)C2=O)ccc1F
InChIInChI=1S/C23H26F3N3O3/c1-29-20(30)23(28-22(29)27,15-5-7-18(24)14(11-15)9-10-31-2)16-6-8-19(32-21(25)26)17(12-16)13-3-4-13/h5,7-8,11-13,16,21H,3-4,6,9-10H2,1-2H3,(H2,27,28)/t16?,23-/m0/s1
InChIKeyOYGKGBLSUBYPMQ-KESSSICBSA-N
MW449.47 g/mol
LogP3.48
Rot. Bonds8

About (5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(2-methoxyethyl)phenyl]-3-methylimidazol-4-one

(5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(2-methoxyethyl)phenyl]-3-methylimidazol-4-one (PubChem CID 71032940) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is (5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(2-methoxyethyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(2-methoxyethyl)phenyl]-3-methylimidazol-4-one
PubChem CID71032940
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name(5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(2-methoxyethyl)phenyl]-3-methylimidazol-4-one
SMILESCOCCc1cc([C@@]2(C3C=C(C4CC4)C(OC(F)F)=CC3)N=C(N)N(C)C2=O)ccc1F
InChIInChI=1S/C23H26F3N3O3/c1-29-20(30)23(28-22(29)27,15-5-7-18(24)14(11-15)9-10-31-2)16-6-8-19(32-21(25)26)17(12-16)13-3-4-13/h5,7-8,11-13,16,21H,3-4,6,9-10H2,1-2H3,(H2,27,28)/t16?,23-/m0/s1
InChIKeyOYGKGBLSUBYPMQ-KESSSICBSA-N
XLogP3.48
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(2-methoxyethyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(2-methoxyethyl)phenyl]-3-methylimidazol-4-one (CID 71032940) is (5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(2-methoxyethyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(2-methoxyethyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(2-methoxyethyl)phenyl]-3-methylimidazol-4-one is COCCc1cc([C@@]2(C3C=C(C4CC4)C(OC(F)F)=CC3)N=C(N)N(C)C2=O)ccc1F.
What is the InChIKey of (5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(2-methoxyethyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is OYGKGBLSUBYPMQ-KESSSICBSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-29-20(30)23(28-22(29)27,15-5-7-18(24)14(11-15)9-10-31-2)16-6-8-19(32-21(25)26)17(12-16)13-3-4-13/h5,7-8,11-13,16,21H,3-4,6,9-10H2,1-2H3,(H2,27,28)/t16?,23-/m0/s1.
What are the key properties of (5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(2-methoxyethyl)phenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(2-methoxyethyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 449.47 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[4-fluoro-3-(2-methoxyethyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 71032940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).