3-[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one

C32H33FN4O2 — CID 130279195

IUPAC3-[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one
SMILESCC1(C)N=C(c2ccc(-c3ccc(-c4ccncc4)cc3)cc2F)N(CC[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
InChIInChI=1S/C32H33FN4O2/c1-32(2)31(39)37(18-14-21-13-17-36(20-21)30(38)25-7-8-25)29(35-32)27-10-9-26(19-28(27)33)23-5-3-22(4-6-23)24-11-15-34-16-12-24/h3-6,9-12,15-16,19,21,25H,7-8,13-14,17-18,20H2,1-2H3/t21-/m0/s1
InChIKeyOJPXNZTVRIKYNM-NRFANRHFSA-N
MW524.64 g/mol
LogP5.57
Rot. Bonds7

About 3-[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one

3-[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one (PubChem CID 130279195) has the molecular formula C32H33FN4O2 and a molecular weight of 524.64 g/mol. Its IUPAC name is 3-[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one.

Molecular Properties

Compound Name3-[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one
PubChem CID130279195
Molecular FormulaC32H33FN4O2
Molecular Weight524.64 g/mol
Exact Mass524.26
IUPAC Name3-[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one
SMILESCC1(C)N=C(c2ccc(-c3ccc(-c4ccncc4)cc3)cc2F)N(CC[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
InChIInChI=1S/C32H33FN4O2/c1-32(2)31(39)37(18-14-21-13-17-36(20-21)30(38)25-7-8-25)29(35-32)27-10-9-26(19-28(27)33)23-5-3-22(4-6-23)24-11-15-34-16-12-24/h3-6,9-12,15-16,19,21,25H,7-8,13-14,17-18,20H2,1-2H3/t21-/m0/s1
InChIKeyOJPXNZTVRIKYNM-NRFANRHFSA-N
XLogP5.57
TPSA65.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one
CID 118125397
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-(4-quinolin-6-ylphenyl)imidazol-4-one
CID 118125461
6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 118619963
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]-5,5-dimethylimidazol-4-one
CID 118125374
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(2,3-dihydro-1H-indazol-5-yl)-2-fluorophenyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 129173121
6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[2-fluoro-4-(1-methylindol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 73388704
6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1H-indol-6-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 123638207
6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[2-fluoro-4-(8-hydroxynaphthalen-2-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 136640792
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indazol-3-yl)phenyl]-5,5-dimethylimidazol-4-one
CID 118125515
6-[[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 90002038
3-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[2-methyl-4-(1-methylbenzimidazol-5-yl)phenyl]imidazol-4-one
CID 118125423
cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944298

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one?
The IUPAC name of 3-[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one (CID 130279195) is 3-[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one.
What is the SMILES notation for 3-[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one?
The canonical SMILES for 3-[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one is CC1(C)N=C(c2ccc(-c3ccc(-c4ccncc4)cc3)cc2F)N(CC[C@@H]2CCN(C(=O)C3CC3)C2)C1=O.
What is the InChIKey of 3-[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one?
The InChIKey is OJPXNZTVRIKYNM-NRFANRHFSA-N. The full InChI is InChI=1S/C32H33FN4O2/c1-32(2)31(39)37(18-14-21-13-17-36(20-21)30(38)25-7-8-25)29(35-32)27-10-9-26(19-28(27)33)23-5-3-22(4-6-23)24-11-15-34-16-12-24/h3-6,9-12,15-16,19,21,25H,7-8,13-14,17-18,20H2,1-2H3/t21-/m0/s1.
What are the key properties of 3-[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one?
3-[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one has a molecular weight of 524.64 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one is sourced from PubChem (CID 130279195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).