2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one

C30H32FN5O3 — CID 118125490

IUPAC2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one
SMILESCn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(C(=O)C5(O)CC5)C4)c(F)c3)cc2)cn1
InChIInChI=1S/C30H32FN5O3/c1-29(2)27(37)36(17-19-10-13-35(16-19)28(38)30(39)11-12-30)26(33-29)24-9-8-22(14-25(24)31)20-4-6-21(7-5-20)23-15-32-34(3)18-23/h4-9,14-15,18-19,39H,10-13,16-17H2,1-3H3/t19-/m1/s1
InChIKeyPXRDSWCMKCLNIA-LJQANCHMSA-N
MW529.62 g/mol
LogP3.63
Rot. Bonds6

About 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one

2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one (PubChem CID 118125490) has the molecular formula C30H32FN5O3 and a molecular weight of 529.62 g/mol. Its IUPAC name is 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one.

Molecular Properties

Compound Name2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one
PubChem CID118125490
Molecular FormulaC30H32FN5O3
Molecular Weight529.62 g/mol
Exact Mass529.25
IUPAC Name2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one
SMILESCn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(C(=O)C5(O)CC5)C4)c(F)c3)cc2)cn1
InChIInChI=1S/C30H32FN5O3/c1-29(2)27(37)36(17-19-10-13-35(16-19)28(38)30(39)11-12-30)26(33-29)24-9-8-22(14-25(24)31)20-4-6-21(7-5-20)23-15-32-34(3)18-23/h4-9,14-15,18-19,39H,10-13,16-17H2,1-3H3/t19-/m1/s1
InChIKeyPXRDSWCMKCLNIA-LJQANCHMSA-N
XLogP3.63
TPSA91.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one?
The IUPAC name of 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one (CID 118125490) is 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one.
What is the SMILES notation for 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one?
The canonical SMILES for 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one is Cn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(C(=O)C5(O)CC5)C4)c(F)c3)cc2)cn1.
What is the InChIKey of 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one?
The InChIKey is PXRDSWCMKCLNIA-LJQANCHMSA-N. The full InChI is InChI=1S/C30H32FN5O3/c1-29(2)27(37)36(17-19-10-13-35(16-19)28(38)30(39)11-12-30)26(33-29)24-9-8-22(14-25(24)31)20-4-6-21(7-5-20)23-15-32-34(3)18-23/h4-9,14-15,18-19,39H,10-13,16-17H2,1-3H3/t19-/m1/s1.
What are the key properties of 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one?
2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one has a molecular weight of 529.62 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one is sourced from PubChem (CID 118125490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).