(5S)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one

C23H21F2N3O2 — CID 25072736

IUPAC(5S)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one
SMILESCc1cc([C@]2(c3cccc(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIInChI=1S/C23H21F2N3O2/c1-14-12-18(10-11-19(14)30-21(24)25)23(20(29)28(2)22(26)27-23)17-5-3-4-16(13-17)9-8-15-6-7-15/h3-5,10-13,15,21H,6-7H2,1-2H3,(H2,26,27)/t23-/m0/s1
InChIKeyPWZLUGHNDYWEDU-QHCPKHFHSA-N
MW409.44 g/mol
LogP3.39
Rot. Bonds4

About (5S)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one

(5S)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one (PubChem CID 25072736) has the molecular formula C23H21F2N3O2 and a molecular weight of 409.44 g/mol. Its IUPAC name is (5S)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5S)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one
PubChem CID25072736
Molecular FormulaC23H21F2N3O2
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(5S)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one
SMILESCc1cc([C@]2(c3cccc(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIInChI=1S/C23H21F2N3O2/c1-14-12-18(10-11-19(14)30-21(24)25)23(20(29)28(2)22(26)27-23)17-5-3-4-16(13-17)9-8-15-6-7-15/h3-5,10-13,15,21H,6-7H2,1-2H3,(H2,26,27)/t23-/m0/s1
InChIKeyPWZLUGHNDYWEDU-QHCPKHFHSA-N
XLogP3.39
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.39
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 (5S)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one?
The IUPAC name of (5S)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one (CID 25072736) is (5S)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5S)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5S)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one is Cc1cc([C@]2(c3cccc(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F.
What is the InChIKey of (5S)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one?
The InChIKey is PWZLUGHNDYWEDU-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21F2N3O2/c1-14-12-18(10-11-19(14)30-21(24)25)23(20(29)28(2)22(26)27-23)17-5-3-4-16(13-17)9-8-15-6-7-15/h3-5,10-13,15,21H,6-7H2,1-2H3,(H2,26,27)/t23-/m0/s1.
What are the key properties of (5S)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one?
(5S)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one has a molecular weight of 409.44 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 25072736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).