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

C31H34FN5O2 — CID 118125472

IUPAC2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-5,5-dimethyl-3-[[(3R)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one
SMILESCn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(C(=O)C5(C)CC5)C4)c(F)c3)cc2)cn1
InChIInChI=1S/C31H34FN5O2/c1-30(2)28(38)37(18-20-11-14-36(17-20)29(39)31(3)12-13-31)27(34-30)25-10-9-23(15-26(25)32)21-5-7-22(8-6-21)24-16-33-35(4)19-24/h5-10,15-16,19-20H,11-14,17-18H2,1-4H3/t20-/m1/s1
InChIKeyVATUMQCOXVLEAV-HXUWFJFHSA-N
MW527.64 g/mol
LogP4.91
Rot. Bonds6

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

2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-5,5-dimethyl-3-[[(3R)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one (PubChem CID 118125472) has the molecular formula C31H34FN5O2 and a molecular weight of 527.64 g/mol. Its IUPAC name is 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-5,5-dimethyl-3-[[(3R)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one.

Molecular Properties

Compound Name2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-5,5-dimethyl-3-[[(3R)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one
PubChem CID118125472
Molecular FormulaC31H34FN5O2
Molecular Weight527.64 g/mol
Exact Mass527.27
IUPAC Name2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-5,5-dimethyl-3-[[(3R)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one
SMILESCn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(C(=O)C5(C)CC5)C4)c(F)c3)cc2)cn1
InChIInChI=1S/C31H34FN5O2/c1-30(2)28(38)37(18-20-11-14-36(17-20)29(39)31(3)12-13-31)27(34-30)25-10-9-23(15-26(25)32)21-5-7-22(8-6-21)24-16-33-35(4)19-24/h5-10,15-16,19-20H,11-14,17-18H2,1-4H3/t20-/m1/s1
InChIKeyVATUMQCOXVLEAV-HXUWFJFHSA-N
XLogP4.91
TPSA70.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-5,5-dimethyl-3-[[(3R)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-5,5-dimethyl-3-[[(3R)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
The IUPAC name of 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-5,5-dimethyl-3-[[(3R)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one (CID 118125472) is 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-5,5-dimethyl-3-[[(3R)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one.
What is the SMILES notation for 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-5,5-dimethyl-3-[[(3R)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
The canonical SMILES for 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-5,5-dimethyl-3-[[(3R)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one is Cn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(C(=O)C5(C)CC5)C4)c(F)c3)cc2)cn1.
What is the InChIKey of 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-5,5-dimethyl-3-[[(3R)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
The InChIKey is VATUMQCOXVLEAV-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H34FN5O2/c1-30(2)28(38)37(18-20-11-14-36(17-20)29(39)31(3)12-13-31)27(34-30)25-10-9-23(15-26(25)32)21-5-7-22(8-6-21)24-16-33-35(4)19-24/h5-10,15-16,19-20H,11-14,17-18H2,1-4H3/t20-/m1/s1.
What are the key properties of 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-5,5-dimethyl-3-[[(3R)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-5,5-dimethyl-3-[[(3R)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one has a molecular weight of 527.64 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-5,5-dimethyl-3-[[(3R)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one is sourced from PubChem (CID 118125472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).