1-[2-[4-[4-[6-[C-(aminomethyl)-N-[fluoro-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]carbonimidoyl]naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methylbutan-1-one

C42H55FN6O2 — CID 123791871

IUPAC1-[2-[4-[4-[6-[C-(aminomethyl)-N-[fluoro-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]carbonimidoyl]naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC(C)CC1C(F)N=C(CN)c1ccc2cc(-c3ccc(C4=NC(C5CC(C)CN5C(=O)CC(C)C)NC4)cc3)ccc2c1
InChIInChI=1S/C42H55FN6O2/c1-25(2)15-39(50)48-23-27(5)17-37(48)41(43)46-35(21-44)34-14-13-32-19-31(11-12-33(32)20-34)29-7-9-30(10-8-29)36-22-45-42(47-36)38-18-28(6)24-49(38)40(51)16-26(3)4/h7-14,19-20,25-28,37-38,41-42,45H,15-18,21-24,44H2,1-6H3
InChIKeyVNKFZPAACAOBQI-UHFFFAOYSA-N
MW694.94 g/mol
LogP6.83
Rot. Bonds11

About 1-[2-[4-[4-[6-[C-(aminomethyl)-N-[fluoro-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]carbonimidoyl]naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methylbutan-1-one

1-[2-[4-[4-[6-[C-(aminomethyl)-N-[fluoro-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]carbonimidoyl]naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 123791871) has the molecular formula C42H55FN6O2 and a molecular weight of 694.94 g/mol. Its IUPAC name is 1-[2-[4-[4-[6-[C-(aminomethyl)-N-[fluoro-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]carbonimidoyl]naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-[4-[4-[6-[C-(aminomethyl)-N-[fluoro-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]carbonimidoyl]naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID123791871
Molecular FormulaC42H55FN6O2
Molecular Weight694.94 g/mol
Exact Mass694.44
IUPAC Name1-[2-[4-[4-[6-[C-(aminomethyl)-N-[fluoro-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]carbonimidoyl]naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC(C)CC1C(F)N=C(CN)c1ccc2cc(-c3ccc(C4=NC(C5CC(C)CN5C(=O)CC(C)C)NC4)cc3)ccc2c1
InChIInChI=1S/C42H55FN6O2/c1-25(2)15-39(50)48-23-27(5)17-37(48)41(43)46-35(21-44)34-14-13-32-19-31(11-12-33(32)20-34)29-7-9-30(10-8-29)36-22-45-42(47-36)38-18-28(6)24-49(38)40(51)16-26(3)4/h7-14,19-20,25-28,37-38,41-42,45H,15-18,21-24,44H2,1-6H3
InChIKeyVNKFZPAACAOBQI-UHFFFAOYSA-N
XLogP6.83
TPSA103.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.94
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-[2-[4-[4-[6-[C-(aminomethyl)-N-[fluoro-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]carbonimidoyl]naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

methyl N-[1-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]anthracen-2-yl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91570715
2-(5-ethyl-4-methylpyrrolidin-2-yl)-4-[4-[6-[2-(5-ethyl-4-methylpyrrolidin-2-yl)-2,5-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazole
CID 123246985
3-methyl-1-[2-[4-[2-[4-[4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]phenyl]cyclohexa-1,3-dien-1-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 123434685
tert-butyl 2-[4-[6-[4-[2-[5-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methyl-2,4-dihydroimidazol-5-yl]phenyl]naphthalen-2-yl]-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 123621396
Tert-butyl 2-[2-methyl-4-[6-(3-methylphenyl)naphthalen-2-yl]-1,5-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate
CID 123798780
2-[3-(2-butan-2-yl-6-naphthalen-2-yl-3-oxo-2,5-dihydro-1H-imidazo[1,2-a]pyrazin-7-ium-8-yl)propyl]guanidine
CID 123824823
methyl N-[1-[2-[4-[2-[6-[2-[1-[2-(methoxycarbonylamino)but-3-ynoyl]-4-methylpyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]ethynyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123924742
2-[3-(2-butan-2-yl-6-naphthalen-2-yl-3-oxo-2,5-dihydro-1H-imidazo[1,2-a]pyrazin-8-yl)propyl]guanidine
CID 91423290

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[6-[C-(aminomethyl)-N-[fluoro-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]carbonimidoyl]naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-[4-[4-[6-[C-(aminomethyl)-N-[fluoro-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]carbonimidoyl]naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methylbutan-1-one (CID 123791871) is 1-[2-[4-[4-[6-[C-(aminomethyl)-N-[fluoro-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]carbonimidoyl]naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-[4-[4-[6-[C-(aminomethyl)-N-[fluoro-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]carbonimidoyl]naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-[4-[4-[6-[C-(aminomethyl)-N-[fluoro-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]carbonimidoyl]naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CC(C)CC1C(F)N=C(CN)c1ccc2cc(-c3ccc(C4=NC(C5CC(C)CN5C(=O)CC(C)C)NC4)cc3)ccc2c1.
What is the InChIKey of 1-[2-[4-[4-[6-[C-(aminomethyl)-N-[fluoro-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]carbonimidoyl]naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is VNKFZPAACAOBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55FN6O2/c1-25(2)15-39(50)48-23-27(5)17-37(48)41(43)46-35(21-44)34-14-13-32-19-31(11-12-33(32)20-34)29-7-9-30(10-8-29)36-22-45-42(47-36)38-18-28(6)24-49(38)40(51)16-26(3)4/h7-14,19-20,25-28,37-38,41-42,45H,15-18,21-24,44H2,1-6H3.
What are the key properties of 1-[2-[4-[4-[6-[C-(aminomethyl)-N-[fluoro-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]carbonimidoyl]naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methylbutan-1-one?
1-[2-[4-[4-[6-[C-(aminomethyl)-N-[fluoro-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]carbonimidoyl]naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 694.94 g/mol, XLogP of 6.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-[6-[C-(aminomethyl)-N-[fluoro-[4-methyl-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]carbonimidoyl]naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 123791871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).