(5R)-2-amino-5-(3-but-1-ynyl-4-fluorophenyl)-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one

C24H24F3N3O2 — CID 70289351

IUPAC(5R)-2-amino-5-(3-but-1-ynyl-4-fluorophenyl)-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one
SMILESCCC#Cc1cc([C@@]2(C3C=C(C4CC4)C(OC(F)F)=CC3)N=C(N)N(C)C2=O)ccc1F
InChIInChI=1S/C24H24F3N3O2/c1-3-4-5-15-12-16(8-10-19(15)25)24(21(31)30(2)23(28)29-24)17-9-11-20(32-22(26)27)18(13-17)14-6-7-14/h8,10-14,17,22H,3,6-7,9H2,1-2H3,(H2,28,29)/t17?,24-/m0/s1
InChIKeyYMFPNHMOONTERA-UCSBTNPJSA-N
MW443.47 g/mol
LogP4.05
Rot. Bonds5

About (5R)-2-amino-5-(3-but-1-ynyl-4-fluorophenyl)-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one

(5R)-2-amino-5-(3-but-1-ynyl-4-fluorophenyl)-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one (PubChem CID 70289351) has the molecular formula C24H24F3N3O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is (5R)-2-amino-5-(3-but-1-ynyl-4-fluorophenyl)-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-(3-but-1-ynyl-4-fluorophenyl)-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one
PubChem CID70289351
Molecular FormulaC24H24F3N3O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC Name(5R)-2-amino-5-(3-but-1-ynyl-4-fluorophenyl)-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one
SMILESCCC#Cc1cc([C@@]2(C3C=C(C4CC4)C(OC(F)F)=CC3)N=C(N)N(C)C2=O)ccc1F
InChIInChI=1S/C24H24F3N3O2/c1-3-4-5-15-12-16(8-10-19(15)25)24(21(31)30(2)23(28)29-24)17-9-11-20(32-22(26)27)18(13-17)14-6-7-14/h8,10-14,17,22H,3,6-7,9H2,1-2H3,(H2,28,29)/t17?,24-/m0/s1
InChIKeyYMFPNHMOONTERA-UCSBTNPJSA-N
XLogP4.05
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-(3-but-1-ynyl-4-fluorophenyl)-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-(3-but-1-ynyl-4-fluorophenyl)-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one (CID 70289351) is (5R)-2-amino-5-(3-but-1-ynyl-4-fluorophenyl)-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-(3-but-1-ynyl-4-fluorophenyl)-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-(3-but-1-ynyl-4-fluorophenyl)-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one is CCC#Cc1cc([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-but-1-ynyl-4-fluorophenyl)-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one?
The InChIKey is YMFPNHMOONTERA-UCSBTNPJSA-N. The full InChI is InChI=1S/C24H24F3N3O2/c1-3-4-5-15-12-16(8-10-19(15)25)24(21(31)30(2)23(28)29-24)17-9-11-20(32-22(26)27)18(13-17)14-6-7-14/h8,10-14,17,22H,3,6-7,9H2,1-2H3,(H2,28,29)/t17?,24-/m0/s1.
What are the key properties of (5R)-2-amino-5-(3-but-1-ynyl-4-fluorophenyl)-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one?
(5R)-2-amino-5-(3-but-1-ynyl-4-fluorophenyl)-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one has a molecular weight of 443.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-(3-but-1-ynyl-4-fluorophenyl)-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one is sourced from PubChem (CID 70289351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).