3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethylimidazol-4-one

C28H30FN5O2 — CID 118125501

IUPAC3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethylimidazol-4-one
SMILESCn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4CC4CCN(C(=O)C5CC5)C4)c(F)c3)ccc21
InChIInChI=1S/C28H30FN5O2/c1-28(2)27(36)34(16-17-10-11-33(15-17)26(35)18-4-5-18)25(31-28)22-8-6-20(13-23(22)29)19-7-9-24-21(12-19)14-30-32(24)3/h6-9,12-14,17-18H,4-5,10-11,15-16H2,1-3H3
InChIKeyHUYQXQKANYTHPW-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.01
Rot. Bonds5

About 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethylimidazol-4-one

3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethylimidazol-4-one (PubChem CID 118125501) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethylimidazol-4-one.

Molecular Properties

Compound Name3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethylimidazol-4-one
PubChem CID118125501
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethylimidazol-4-one
SMILESCn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4CC4CCN(C(=O)C5CC5)C4)c(F)c3)ccc21
InChIInChI=1S/C28H30FN5O2/c1-28(2)27(36)34(16-17-10-11-33(15-17)26(35)18-4-5-18)25(31-28)22-8-6-20(13-23(22)29)19-7-9-24-21(12-19)14-30-32(24)3/h6-9,12-14,17-18H,4-5,10-11,15-16H2,1-3H3
InChIKeyHUYQXQKANYTHPW-UHFFFAOYSA-N
XLogP4.01
TPSA70.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-{[(3r)-1-(Cyclopropylcarbonyl)pyrrolidin-3-Yl]methyl}-5-[4-(1-Methyl-1h-Indazol-5-Yl)phenyl]-4,6-Diazaspiro[2.4]hept-4-En-7-One
CID 117999157
3-(2,6-Diethylphenyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one
CID 137198123
3-(2,6-diethylphenyl)-5-[(3R)-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one
CID 168287693
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 73388616
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 73388705
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1H-indazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 89993436
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
CID 89993534
6-[[1-(Cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 89993608
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1H-indazol-4-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 89993632
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 117992579
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[6-(1-methylindazol-5-yl)-3-pyridinyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 117992803
6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 117992981

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethylimidazol-4-one?
The IUPAC name of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethylimidazol-4-one (CID 118125501) is 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethylimidazol-4-one.
What is the SMILES notation for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethylimidazol-4-one?
The canonical SMILES for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethylimidazol-4-one is Cn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4CC4CCN(C(=O)C5CC5)C4)c(F)c3)ccc21.
What is the InChIKey of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethylimidazol-4-one?
The InChIKey is HUYQXQKANYTHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-28(2)27(36)34(16-17-10-11-33(15-17)26(35)18-4-5-18)25(31-28)22-8-6-20(13-23(22)29)19-7-9-24-21(12-19)14-30-32(24)3/h6-9,12-14,17-18H,4-5,10-11,15-16H2,1-3H3.
What are the key properties of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethylimidazol-4-one?
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethylimidazol-4-one has a molecular weight of 487.58 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethylimidazol-4-one is sourced from PubChem (CID 118125501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).