2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one

C29H32FN5O2 — CID 118125397

IUPAC2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one
SMILESCn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4CC4CCN(C(=O)C5(C)CC5)C4)c(F)c3)ccc21
InChIInChI=1S/C29H32FN5O2/c1-28(2)26(36)35(17-18-9-12-34(16-18)27(37)29(3)10-11-29)25(32-28)22-7-5-20(14-23(22)30)19-6-8-24-21(13-19)15-31-33(24)4/h5-8,13-15,18H,9-12,16-17H2,1-4H3
InChIKeyDNECODVNOXZDNR-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.40
Rot. Bonds5

About 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one

2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one (PubChem CID 118125397) has the molecular formula C29H32FN5O2 and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one.

Molecular Properties

Compound Name2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one
PubChem CID118125397
Molecular FormulaC29H32FN5O2
Molecular Weight501.61 g/mol
Exact Mass501.25
IUPAC Name2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one
SMILESCn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4CC4CCN(C(=O)C5(C)CC5)C4)c(F)c3)ccc21
InChIInChI=1S/C29H32FN5O2/c1-28(2)26(36)35(17-18-9-12-34(16-18)27(37)29(3)10-11-29)25(32-28)22-7-5-20(14-23(22)30)19-6-8-24-21(13-19)15-31-33(24)4/h5-8,13-15,18H,9-12,16-17H2,1-4H3
InChIKeyDNECODVNOXZDNR-UHFFFAOYSA-N
XLogP4.40
TPSA70.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-[2-fluoro-4-(6-fluoronaphthalen-2-yl)phenyl]-6-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 144586703
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
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 123678001
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
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
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
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-(4-quinolin-6-ylphenyl)imidazol-4-one
CID 118125461
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
methyl 5-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1-methylindazol-5-yl)phenyl]-6-oxo-2,7-dihydro-1,3,5-triazepine-1-carboxylate
CID 123355072
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
The IUPAC name of 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) is 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one.
What is the SMILES notation for 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
The canonical SMILES for 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one is Cn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4CC4CCN(C(=O)C5(C)CC5)C4)c(F)c3)ccc21.
What is the InChIKey of 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
The InChIKey is DNECODVNOXZDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O2/c1-28(2)26(36)35(17-18-9-12-34(16-18)27(37)29(3)10-11-29)25(32-28)22-7-5-20(14-23(22)30)19-6-8-24-21(13-19)15-31-33(24)4/h5-8,13-15,18H,9-12,16-17H2,1-4H3.
What are the key properties of 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one has a molecular weight of 501.61 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one is sourced from PubChem (CID 118125397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).