(5R)-2-amino-3-[1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]-4-methylpentyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one

C34H39F3N6O2 — CID 135155594

IUPAC(5R)-2-amino-3-[1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]-4-methylpentyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one
SMILESCC(C)CCC(c1ccc(C(F)(F)F)c(C(=O)N2Cc3nccnc3C2)c1)N1C(=O)[C@@](CCC(C)C)(c2ccccc2)N=C1N
InChIInChI=1S/C34H39F3N6O2/c1-21(2)10-13-29(43-31(45)33(41-32(43)38,15-14-22(3)4)24-8-6-5-7-9-24)23-11-12-26(34(35,36)37)25(18-23)30(44)42-19-27-28(20-42)40-17-16-39-27/h5-9,11-12,16-18,21-22,29H,10,13-15,19-20H2,1-4H3,(H2,38,41)/t29?,33-/m1/s1
InChIKeyMUSWCARSMSJKJA-FYEOKJGGSA-N
MW620.72 g/mol
LogP6.62
Rot. Bonds10

About (5R)-2-amino-3-[1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]-4-methylpentyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one

(5R)-2-amino-3-[1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]-4-methylpentyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one (PubChem CID 135155594) has the molecular formula C34H39F3N6O2 and a molecular weight of 620.72 g/mol. Its IUPAC name is (5R)-2-amino-3-[1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]-4-methylpentyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-3-[1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]-4-methylpentyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one
PubChem CID135155594
Molecular FormulaC34H39F3N6O2
Molecular Weight620.72 g/mol
Exact Mass620.31
IUPAC Name(5R)-2-amino-3-[1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]-4-methylpentyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one
SMILESCC(C)CCC(c1ccc(C(F)(F)F)c(C(=O)N2Cc3nccnc3C2)c1)N1C(=O)[C@@](CCC(C)C)(c2ccccc2)N=C1N
InChIInChI=1S/C34H39F3N6O2/c1-21(2)10-13-29(43-31(45)33(41-32(43)38,15-14-22(3)4)24-8-6-5-7-9-24)23-11-12-26(34(35,36)37)25(18-23)30(44)42-19-27-28(20-42)40-17-16-39-27/h5-9,11-12,16-18,21-22,29H,10,13-15,19-20H2,1-4H3,(H2,38,41)/t29?,33-/m1/s1
InChIKeyMUSWCARSMSJKJA-FYEOKJGGSA-N
XLogP6.62
TPSA104.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.72
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-3-[1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]-4-methylpentyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one?
The IUPAC name of (5R)-2-amino-3-[1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]-4-methylpentyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one (CID 135155594) is (5R)-2-amino-3-[1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]-4-methylpentyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-3-[1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]-4-methylpentyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-3-[1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]-4-methylpentyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one is CC(C)CCC(c1ccc(C(F)(F)F)c(C(=O)N2Cc3nccnc3C2)c1)N1C(=O)[C@@](CCC(C)C)(c2ccccc2)N=C1N.
What is the InChIKey of (5R)-2-amino-3-[1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]-4-methylpentyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one?
The InChIKey is MUSWCARSMSJKJA-FYEOKJGGSA-N. The full InChI is InChI=1S/C34H39F3N6O2/c1-21(2)10-13-29(43-31(45)33(41-32(43)38,15-14-22(3)4)24-8-6-5-7-9-24)23-11-12-26(34(35,36)37)25(18-23)30(44)42-19-27-28(20-42)40-17-16-39-27/h5-9,11-12,16-18,21-22,29H,10,13-15,19-20H2,1-4H3,(H2,38,41)/t29?,33-/m1/s1.
What are the key properties of (5R)-2-amino-3-[1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]-4-methylpentyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one?
(5R)-2-amino-3-[1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]-4-methylpentyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one has a molecular weight of 620.72 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-3-[1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]-4-methylpentyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one is sourced from PubChem (CID 135155594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).