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

C29H30FN5O3 — CID 118125465

IUPAC2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-5,5-dimethylimidazol-4-one
SMILESCn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4CC4CN(C(=O)C5(O)CC5)C4)c(F)c3)cc2)cn1
InChIInChI=1S/C29H30FN5O3/c1-28(2)26(36)35(16-18-14-34(15-18)27(37)29(38)10-11-29)25(32-28)23-9-8-21(12-24(23)30)19-4-6-20(7-5-19)22-13-31-33(3)17-22/h4-9,12-13,17-18,38H,10-11,14-16H2,1-3H3
InChIKeyNVZOSBFZBQAQJI-UHFFFAOYSA-N
MW515.59 g/mol
LogP3.24
Rot. Bonds6

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

2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-5,5-dimethylimidazol-4-one (PubChem CID 118125465) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-5,5-dimethylimidazol-4-one.

Molecular Properties

Compound Name2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-5,5-dimethylimidazol-4-one
PubChem CID118125465
Molecular FormulaC29H30FN5O3
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC Name2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-5,5-dimethylimidazol-4-one
SMILESCn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4CC4CN(C(=O)C5(O)CC5)C4)c(F)c3)cc2)cn1
InChIInChI=1S/C29H30FN5O3/c1-28(2)26(36)35(16-18-14-34(15-18)27(37)29(38)10-11-29)25(32-28)23-9-8-21(12-24(23)30)19-4-6-20(7-5-19)22-13-31-33(3)17-22/h4-9,12-13,17-18,38H,10-11,14-16H2,1-3H3
InChIKeyNVZOSBFZBQAQJI-UHFFFAOYSA-N
XLogP3.24
TPSA91.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 53.24
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-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-5,5-dimethylimidazol-4-one?
The IUPAC name of 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-5,5-dimethylimidazol-4-one (CID 118125465) is 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-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-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-5,5-dimethylimidazol-4-one?
The canonical SMILES for 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-5,5-dimethylimidazol-4-one is Cn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4CC4CN(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-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-5,5-dimethylimidazol-4-one?
The InChIKey is NVZOSBFZBQAQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-28(2)26(36)35(16-18-14-34(15-18)27(37)29(38)10-11-29)25(32-28)23-9-8-21(12-24(23)30)19-4-6-20(7-5-19)22-13-31-33(3)17-22/h4-9,12-13,17-18,38H,10-11,14-16H2,1-3H3.
What are the key properties of 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-5,5-dimethylimidazol-4-one?
2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-3-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-5,5-dimethylimidazol-4-one has a molecular weight of 515.59 g/mol, XLogP of 3.24, 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-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]methyl]-5,5-dimethylimidazol-4-one is sourced from PubChem (CID 118125465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).